4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C27H45ClN4O2 — CID 54288772

IUPAC4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCCN(CCCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1)C1CCCCC1
InChIInChI=1S/C27H45ClN4O2/c1-3-32(22-10-6-4-7-11-22)15-9-5-8-14-31-16-12-21(13-17-31)20-30-27(33)23-18-24(28)25(29)19-26(23)34-2/h18-19,21-22H,3-17,20,29H2,1-2H3,(H,30,33)
InChIKeyRWAJXLSCVWFGEM-UHFFFAOYSA-N
MW493.14 g/mol
LogP5.20
Rot. Bonds12

About 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 54288772) has the molecular formula C27H45ClN4O2 and a molecular weight of 493.14 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID54288772
Molecular FormulaC27H45ClN4O2
Molecular Weight493.14 g/mol
Exact Mass492.32
IUPAC Name4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCCN(CCCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1)C1CCCCC1
InChIInChI=1S/C27H45ClN4O2/c1-3-32(22-10-6-4-7-11-22)15-9-5-8-14-31-16-12-21(13-17-31)20-30-27(33)23-18-24(28)25(29)19-26(23)34-2/h18-19,21-22H,3-17,20,29H2,1-2H3,(H,30,33)
InChIKeyRWAJXLSCVWFGEM-UHFFFAOYSA-N
XLogP5.20
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.14
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-[[1-[6-(diethylamino)hexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54117469
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54379569
CID 59280146
CID 59280146
N-[[1-(5-acetamidopentyl)pyrrolidin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 15840963
4-[3-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]pyrrolidin-1-yl]butanoic acid
CID 18981916
4-amino-5-chloro-2-methoxy-N-[[1-(3-phenylsulfanylpropyl)piperidin-4-yl]methyl]benzamide
CID 54506693
4-amino-5-chloro-N-[[1-[6-(3,4-difluorophenyl)-6-oxohexyl]piperidin-4-yl]methyl]-2-methoxybenzamide
CID 54574047
4-amino-N-[[1-(4-benzylsulfonylbutyl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 54165330
N-[6-[4-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]piperidin-1-yl]hexyl]-1-methylindole-3-carboxamide
CID 54404871
4-amino-5-chloro-2-methoxy-N-[[1-[4-(methylcarbamothioylamino)butyl]pyrrolidin-3-yl]methyl]benzamide
CID 54547589
4-amino-5-chloro-2-methoxy-N-[[1-[3-(methylcarbamothioylamino)propyl]pyrrolidin-3-yl]methyl]benzamide
CID 54217784

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 54288772) is 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide is CCN(CCCCCN1CCC(CNC(=O)c2cc(Cl)c(N)cc2OC)CC1)C1CCCCC1.
What is the InChIKey of 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is RWAJXLSCVWFGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45ClN4O2/c1-3-32(22-10-6-4-7-11-22)15-9-5-8-14-31-16-12-21(13-17-31)20-30-27(33)23-18-24(28)25(29)19-26(23)34-2/h18-19,21-22H,3-17,20,29H2,1-2H3,(H,30,33).
What are the key properties of 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 493.14 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[1-[5-[cyclohexyl(ethyl)amino]pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 54288772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).