1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C28H45N3O3 — CID 70337112

IUPAC1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)C2CCC(C3CCCCC3)CN2)c1
InChIInChI=1S/C28H45N3O3/c1-4-13-31(14-5-2)28(34)24-16-20(3)15-23(17-24)27(33)30-19-26(32)25-12-11-22(18-29-25)21-9-7-6-8-10-21/h15-17,21-22,25-26,29,32H,4-14,18-19H2,1-3H3,(H,30,33)
InChIKeyVNWVBFUODGMRRQ-UHFFFAOYSA-N
MW471.69 g/mol
LogP4.30
Rot. Bonds10

About 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 70337112) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID70337112
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Name1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)C2CCC(C3CCCCC3)CN2)c1
InChIInChI=1S/C28H45N3O3/c1-4-13-31(14-5-2)28(34)24-16-20(3)15-23(17-24)27(33)30-19-26(32)25-12-11-22(18-29-25)21-9-7-6-8-10-21/h15-17,21-22,25-26,29,32H,4-14,18-19H2,1-3H3,(H,30,33)
InChIKeyVNWVBFUODGMRRQ-UHFFFAOYSA-N
XLogP4.30
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(2S)-2-hydroxy-2-(5-phenylpiperidin-2-yl)ethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71028380
1-N-[4-(cyclopropylmethoxy)-3-hydroxy-2-methylbutyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245448
1-N-[1-[5-(cyclohexyloxymethyl)piperidin-2-yl]-3-(3-fluoro-5-methylphenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 143004927
1-N-[(2S,3R)-4-[[(1S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142241832
N-(2-cyclopentyl-2-hydroxyethyl)-3-methyl-5-nitrobenzamide
CID 111425871
N-(2-cyclopropyl-2-hydroxyethyl)-3,5-dimethylbenzamide
CID 55172737
1-N-[2-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142205285
1,3-difluoro-5-methylbenzene;1-N-(4-hexoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245343
1-N-(4-but-3-ynoxy-2-hydroxybutyl)-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;1,3-difluoro-5-methylbenzene
CID 142245359
3-N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-N-cycloheptyl-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 154066373
1-N-[2-hydroxy-4-(2-phenylethoxy)butyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142245386
5-methyl-3-N,3-N-dipropyl-1-N-[(2S,3R)-1,3,4,5-tetrahydroxypentan-2-yl]oxybenzene-1,3-dicarboxamide
CID 87825825

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 70337112) is 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NCC(O)C2CCC(C3CCCCC3)CN2)c1.
What is the InChIKey of 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is VNWVBFUODGMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O3/c1-4-13-31(14-5-2)28(34)24-16-20(3)15-23(17-24)27(33)30-19-26(32)25-12-11-22(18-29-25)21-9-7-6-8-10-21/h15-17,21-22,25-26,29,32H,4-14,18-19H2,1-3H3,(H,30,33).
What are the key properties of 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 471.69 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-cyclohexylpiperidin-2-yl)-2-hydroxyethyl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 70337112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).