4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide

C24H37ClN3O3+ — CID 163864112

IUPAC4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide
SMILESC[N+]1(CC2(NC(=O)c3cc(Cl)c(N)cc3OCC3CC3)CCCCC2)CCC(O)CC1
InChIInChI=1S/C24H36ClN3O3/c1-28(11-7-18(29)8-12-28)16-24(9-3-2-4-10-24)27-23(30)19-13-20(25)21(26)14-22(19)31-15-17-5-6-17/h13-14,17-18,29H,2-12,15-16H2,1H3,(H2-,26,27,30)/p+1
InChIKeyPFCWXOGKLHCTPB-UHFFFAOYSA-O
MW451.03 g/mol
LogP3.74
Rot. Bonds7

About 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide

4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide (PubChem CID 163864112) has the molecular formula C24H37ClN3O3+ and a molecular weight of 451.03 g/mol. Its IUPAC name is 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide
PubChem CID163864112
Molecular FormulaC24H37ClN3O3+
Molecular Weight451.03 g/mol
Exact Mass450.25
IUPAC Name4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide
SMILESC[N+]1(CC2(NC(=O)c3cc(Cl)c(N)cc3OCC3CC3)CCCCC2)CCC(O)CC1
InChIInChI=1S/C24H36ClN3O3/c1-28(11-7-18(29)8-12-28)16-24(9-3-2-4-10-24)27-23(30)19-13-20(25)21(26)14-22(19)31-15-17-5-6-17/h13-14,17-18,29H,2-12,15-16H2,1H3,(H2-,26,27,30)/p+1
InChIKeyPFCWXOGKLHCTPB-UHFFFAOYSA-O
XLogP3.74
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.03
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide 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-amino-5-chloro-2-(cyclopropylmethoxy)benzoic acid
CID 14403895
methyl 2-[1-[(2-amino-4,5-dichlorobenzoyl)amino]cyclohexyl]acetate
CID 174531828
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
N-[1-(aminomethyl)cyclopentyl]-4-(cyclopropylmethoxy)benzamide
CID 119566289
4-amino-5-chloro-N-(2-cyclohexyl-2-hydroxyethyl)-2-methoxybenzamide
CID 119731737
4-amino-5-chloro-2-methoxy-N-[(3-methylcyclohexyl)methyl]benzamide;hydrochloride
CID 119750288
4-amino-5-chloro-N-(1,4-dimethyl-1,4-diazepan-6-yl)-2-propoxybenzamide
CID 10405900
tert-butyl 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-4-methylpiperidine-1-carboxylate
CID 67283222
4-amino-5-chloro-N-(3-ethylcyclohexyl)-2-methoxybenzamide;hydrochloride
CID 119793328
5-chloro-4-(cyclopropylmethoxy)-2-methylaniline
CID 130549167
4-amino-5-chloro-2-methoxy-N-[(1-thiomorpholin-4-ylcycloheptyl)methyl]benzamide
CID 165115746
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide (CID 163864112) is 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide is C[N+]1(CC2(NC(=O)c3cc(Cl)c(N)cc3OCC3CC3)CCCCC2)CCC(O)CC1.
What is the InChIKey of 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide?
The InChIKey is PFCWXOGKLHCTPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H36ClN3O3/c1-28(11-7-18(29)8-12-28)16-24(9-3-2-4-10-24)27-23(30)19-13-20(25)21(26)14-22(19)31-15-17-5-6-17/h13-14,17-18,29H,2-12,15-16H2,1H3,(H2-,26,27,30)/p+1.
What are the key properties of 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide?
4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide has a molecular weight of 451.03 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-(cyclopropylmethoxy)-N-[1-[(4-hydroxy-1-methylpiperidin-1-ium-1-yl)methyl]cyclohexyl]benzamide is sourced from PubChem (CID 163864112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).