N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide

C35H52N4O4 — CID 101042063

IUPACN-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide
SMILESCC(O)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CNC(=O)N2CCCCCC2)C(C)C)CC1
InChIInChI=1S/C35H52N4O4/c1-27(2)33(25-36-35(42)38-20-9-4-5-10-21-38)34(41)37-22-18-31(19-23-37)39(24-17-28(3)40)30-13-15-32(16-14-30)43-26-29-11-7-6-8-12-29/h6-8,11-16,27-28,31,33,40H,4-5,9-10,17-26H2,1-3H3,(H,36,42)/t28?,33-/m1/s1
InChIKeyXRCOZYBRTKPVCA-ZBAKNJOASA-N
MW592.83 g/mol
LogP5.69
Rot. Bonds12

About N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide

N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide (PubChem CID 101042063) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide
PubChem CID101042063
Molecular FormulaC35H52N4O4
Molecular Weight592.83 g/mol
Exact Mass592.40
IUPAC NameN-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide
SMILESCC(O)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CNC(=O)N2CCCCCC2)C(C)C)CC1
InChIInChI=1S/C35H52N4O4/c1-27(2)33(25-36-35(42)38-20-9-4-5-10-21-38)34(41)37-22-18-31(19-23-37)39(24-17-28(3)40)30-13-15-32(16-14-30)43-26-29-11-7-6-8-12-29/h6-8,11-16,27-28,31,33,40H,4-5,9-10,17-26H2,1-3H3,(H,36,42)/t28?,33-/m1/s1
InChIKeyXRCOZYBRTKPVCA-ZBAKNJOASA-N
XLogP5.69
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
CID 70064708
benzyl N-[4-[[1-[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]piperidin-4-yl]-(3-methylbutyl)amino]phenyl]carbamate
CID 54440666
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 45286233
N-[(5R)-5-hydroxy-6-(4-phenylmethoxyphenoxy)hexyl]piperidine-1-carboxamide
CID 159485143
2-methyl-5-[4-[N-(2-methylpropyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 18380702
5-[4-(N-cyclohexyl-4-phenylmethoxyanilino)piperidin-1-yl]-3-methyl-5-oxopentanamide
CID 70064602
1-(2-methylpropanoyl)-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 113008208
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
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
3-methyl-5-[4-[N-(3-methylbut-2-enyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 70065608
(3S)-N-(2-methylpropyl)-3-phenylmethoxypyrrolidine-1-carboxamide
CID 164638463

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide?
The IUPAC name of N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide (CID 101042063) is N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide is CC(O)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CNC(=O)N2CCCCCC2)C(C)C)CC1.
What is the InChIKey of N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide?
The InChIKey is XRCOZYBRTKPVCA-ZBAKNJOASA-N. The full InChI is InChI=1S/C35H52N4O4/c1-27(2)33(25-36-35(42)38-20-9-4-5-10-21-38)34(41)37-22-18-31(19-23-37)39(24-17-28(3)40)30-13-15-32(16-14-30)43-26-29-11-7-6-8-12-29/h6-8,11-16,27-28,31,33,40H,4-5,9-10,17-26H2,1-3H3,(H,36,42)/t28?,33-/m1/s1.
What are the key properties of N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide?
N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide has a molecular weight of 592.83 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide is sourced from PubChem (CID 101042063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).