(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone

C19H29N2O3+ — CID 4744244

IUPAC(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1
InChIInChI=1S/C19H28N2O3/c1-23-17-12-15(13-18(14-17)24-2)19(22)21-10-8-20(9-11-21)16-6-4-3-5-7-16/h12-14,16H,3-11H2,1-2H3/p+1
InChIKeyDDCXDFCSGZSAMR-UHFFFAOYSA-O
MW333.45 g/mol
LogP1.38
Rot. Bonds4

About (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone

(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone (PubChem CID 4744244) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone
PubChem CID4744244
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1
InChIInChI=1S/C19H28N2O3/c1-23-17-12-15(13-18(14-17)24-2)19(22)21-10-8-20(9-11-21)16-6-4-3-5-7-16/h12-14,16H,3-11H2,1-2H3/p+1
InChIKeyDDCXDFCSGZSAMR-UHFFFAOYSA-O
XLogP1.38
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethoxyphenyl)-[4-(4-methylcyclohexyl)piperazin-4-ium-1-yl]methanone
CID 4743859
(3,5-dimethoxyphenyl)-[4-[(1S,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939968
(3,5-dimethoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152981
3-methoxy-5-(piperidine-1-carbonyl)benzoic acid
CID 58738055
(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
CID 4744206
[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 6963372
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
(3-methoxyphenyl)-[4-(4-methylpiperazine-1,4-diium-1-yl)piperidin-1-yl]methanone
CID 3318454
2-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975160
(3-aminopiperidin-1-yl)-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 119377142
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119282011
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone (CID 4744244) is (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1.
What is the InChIKey of (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone?
The InChIKey is DDCXDFCSGZSAMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O3/c1-23-17-12-15(13-18(14-17)24-2)19(22)21-10-8-20(9-11-21)16-6-4-3-5-7-16/h12-14,16H,3-11H2,1-2H3/p+1.
What are the key properties of (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone?
(4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone has a molecular weight of 333.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-4-ium-1-yl)-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 4744244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).