4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride

C22H35ClN2O4 — CID 120932991

IUPAC4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(C2(CNC(=O)C3(CN)CCOCC3)CCCCC2)cc1OC.Cl
InChIInChI=1S/C22H34N2O4.ClH/c1-26-18-7-6-17(14-19(18)27-2)22(8-4-3-5-9-22)16-24-20(25)21(15-23)10-12-28-13-11-21;/h6-7,14H,3-5,8-13,15-16,23H2,1-2H3,(H,24,25);1H
InChIKeyYNSVDUUHPBINKC-UHFFFAOYSA-N
MW426.99 g/mol
LogP3.20
Rot. Bonds7

About 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120932991) has the molecular formula C22H35ClN2O4 and a molecular weight of 426.99 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
PubChem CID120932991
Molecular FormulaC22H35ClN2O4
Molecular Weight426.99 g/mol
Exact Mass426.23
IUPAC Name4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
SMILESCOc1ccc(C2(CNC(=O)C3(CN)CCOCC3)CCCCC2)cc1OC.Cl
InChIInChI=1S/C22H34N2O4.ClH/c1-26-18-7-6-17(14-19(18)27-2)22(8-4-3-5-9-22)16-24-20(25)21(15-23)10-12-28-13-11-21;/h6-7,14H,3-5,8-13,15-16,23H2,1-2H3,(H,24,25);1H
InChIKeyYNSVDUUHPBINKC-UHFFFAOYSA-N
XLogP3.20
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(aminomethyl)-N-[[1-(4-chlorophenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120930158
4-(aminomethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120927497
2-amino-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]acetamide;hydrochloride
CID 119325911
4-(aminomethyl)-N-[[1-(4-chlorophenyl)cyclopentyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120927834
4-(aminomethyl)-N-[(1-phenylcyclopentyl)methyl]oxane-4-carboxamide
CID 120920461
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
4-(aminomethyl)-N-[[1-(4-chlorophenyl)cyclobutyl]methyl]oxane-4-carboxamide
CID 120930589
N'-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]oxamide
CID 27262045
N-[[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 1149690
4-(aminomethyl)-N-[(1-phenylcyclobutyl)methyl]oxane-4-carboxamide
CID 120920624
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]benzamide
CID 112503014

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride (CID 120932991) is 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride is COc1ccc(C2(CNC(=O)C3(CN)CCOCC3)CCCCC2)cc1OC.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is YNSVDUUHPBINKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4.ClH/c1-26-18-7-6-17(14-19(18)27-2)22(8-4-3-5-9-22)16-24-20(25)21(15-23)10-12-28-13-11-21;/h6-7,14H,3-5,8-13,15-16,23H2,1-2H3,(H,24,25);1H.
What are the key properties of 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 426.99 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120932991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).