N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide

C37H54N4O3 — CID 70064708

IUPACN-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CCC(N(c2ccc(OCc3ccccc3)cc2)C2CCCCC2)CC1
InChIInChI=1S/C37H54N4O3/c1-29(2)27-35(38-37(43)40-23-11-3-4-12-24-40)36(42)39-25-21-33(22-26-39)41(31-15-9-6-10-16-31)32-17-19-34(20-18-32)44-28-30-13-7-5-8-14-30/h5,7-8,13-14,17-20,29,31,33,35H,3-4,6,9-12,15-16,21-28H2,1-2H3,(H,38,43)
InChIKeyNKJZRDPWSYZLGQ-UHFFFAOYSA-N
MW602.86 g/mol
LogP7.40
Rot. Bonds10

About N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide

N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide (PubChem CID 70064708) has the molecular formula C37H54N4O3 and a molecular weight of 602.86 g/mol. Its IUPAC name is N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
PubChem CID70064708
Molecular FormulaC37H54N4O3
Molecular Weight602.86 g/mol
Exact Mass602.42
IUPAC NameN-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CCC(N(c2ccc(OCc3ccccc3)cc2)C2CCCCC2)CC1
InChIInChI=1S/C37H54N4O3/c1-29(2)27-35(38-37(43)40-23-11-3-4-12-24-40)36(42)39-25-21-33(22-26-39)41(31-15-9-6-10-16-31)32-17-19-34(20-18-32)44-28-30-13-7-5-8-14-30/h5,7-8,13-14,17-20,29,31,33,35H,3-4,6,9-12,15-16,21-28H2,1-2H3,(H,38,43)
InChIKeyNKJZRDPWSYZLGQ-UHFFFAOYSA-N
XLogP7.40
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.86
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 90975181
N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]amino]pentan-2-yl]azepane-1-carboxamide
CID 70059494
benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate
CID 54440666
5-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-3-methyl-5-oxopentanamide
CID 70064602
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
2-[cyclohexylmethyl(methyl)amino]-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54176752
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]pentanamide
CID 70060885
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 57270353
2-[cyclohexyl(methyl)amino]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]pentanamide
CID 73198092
N-[4-methyl-1-[[1-[(2-methylpropan-2-yl)oxy]-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 18711790
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide (CID 70064708) is N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide is CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CCC(N(c2ccc(OCc3ccccc3)cc2)C2CCCCC2)CC1.
What is the InChIKey of N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The InChIKey is NKJZRDPWSYZLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O3/c1-29(2)27-35(38-37(43)40-23-11-3-4-12-24-40)36(42)39-25-21-33(22-26-39)41(31-15-9-6-10-16-31)32-17-19-34(20-18-32)44-28-30-13-7-5-8-14-30/h5,7-8,13-14,17-20,29,31,33,35H,3-4,6,9-12,15-16,21-28H2,1-2H3,(H,38,43).
What are the key properties of N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide has a molecular weight of 602.86 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 70064708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).