3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine

C56H79ClN6O8 — CID 159010603

IUPAC3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCN1CCN(C2(CN)CCCCC2)CC1.COc1cc(C(=O)Cl)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H39N3O4.C16H15ClO4.C12H25N3/c1-30-14-16-31(17-15-30)28(12-8-5-9-13-28)21-29-27(32)23-18-24(33-2)26(25(19-23)34-3)35-20-22-10-6-4-7-11-22;1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11;1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h4,6-7,10-11,18-19H,5,8-9,12-17,20-21H2,1-3H3,(H,29,32);3-9H,10H2,1-2H3;2-11,13H2,1H3
InChIKeyJSKYXXHUVUCXKI-UHFFFAOYSA-N
MW999.73 g/mol
LogP8.52
Rot. Bonds17

About 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine

3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine (PubChem CID 159010603) has the molecular formula C56H79ClN6O8 and a molecular weight of 999.73 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
PubChem CID159010603
Molecular FormulaC56H79ClN6O8
Molecular Weight999.73 g/mol
Exact Mass998.56
IUPAC Name3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCN1CCN(C2(CN)CCCCC2)CC1.COc1cc(C(=O)Cl)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H39N3O4.C16H15ClO4.C12H25N3/c1-30-14-16-31(17-15-30)28(12-8-5-9-13-28)21-29-27(32)23-18-24(33-2)26(25(19-23)34-3)35-20-22-10-6-4-7-11-22;1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11;1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h4,6-7,10-11,18-19H,5,8-9,12-17,20-21H2,1-3H3,(H,29,32);3-9H,10H2,1-2H3;2-11,13H2,1H3
InChIKeyJSKYXXHUVUCXKI-UHFFFAOYSA-N
XLogP8.52
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.73
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine with MolForge

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Related Compounds

4-butoxy-3,5-dimethoxybenzoic acid;4-butoxy-3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]benzamide;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine
CID 160975646
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
N-(2-aminoethyl)-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 119384512
4-butoxy-3,5-dimethoxy-N-[[4-(2-phenylethyl)oxan-4-yl]methyl]benzamide;3,5-dimethoxy-N-[(4-morpholin-4-yloxan-4-yl)methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-N-[[4-(2-phenylethyl)oxan-4-yl]methyl]-4-phenylmethoxybenzamide;3,5-dimethyl-N-[(4-morpholin-4-yloxan-4-yl)methyl]-4-phenylmethoxybenzamide
CID 161306520
3,5-dimethyl-N-[(4-morpholin-4-yloxan-4-yl)methyl]-4-phenylmethoxybenzamide
CID 71616252
4-phenylmethoxy-N-[[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482238
(3,5-dimethoxy-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 826425
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
3-fluoro-4-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]benzamide
CID 17446987
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 120804131
N-[[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl]-3-phenylimidazo[4,5-b]pyridine-6-carboxamide
CID 176506711
N-[2-(dimethylamino)-2-oxoethyl]-3,5-dimethoxy-4-phenylmethoxybenzamide
CID 24512905

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
The IUPAC name of 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine (CID 159010603) is 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine.
What is the SMILES notation for 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
The canonical SMILES for 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine is CN1CCN(C2(CN)CCCCC2)CC1.COc1cc(C(=O)Cl)cc(OC)c1OCc1ccccc1.COc1cc(C(=O)NCC2(N3CCN(C)CC3)CCCCC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
The InChIKey is JSKYXXHUVUCXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4.C16H15ClO4.C12H25N3/c1-30-14-16-31(17-15-30)28(12-8-5-9-13-28)21-29-27(32)23-18-24(33-2)26(25(19-23)34-3)35-20-22-10-6-4-7-11-22;1-19-13-8-12(16(17)18)9-14(20-2)15(13)21-10-11-6-4-3-5-7-11;1-14-7-9-15(10-8-14)12(11-13)5-3-2-4-6-12/h4,6-7,10-11,18-19H,5,8-9,12-17,20-21H2,1-3H3,(H,29,32);3-9H,10H2,1-2H3;2-11,13H2,1H3.
What are the key properties of 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine?
3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine has a molecular weight of 999.73 g/mol, XLogP of 8.52, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-4-phenylmethoxybenzamide;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride;[1-(4-methylpiperazin-1-yl)cyclohexyl]methanamine is sourced from PubChem (CID 159010603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).