N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide

C35H52N4O3 — CID 90975181

IUPACN-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)C(CC(C)C)NC(=O)N2CCCCCC2)C1
InChIInChI=1S/C35H52N4O3/c1-27(2)18-23-39(30-14-16-32(17-15-30)42-26-29-12-8-7-9-13-29)31-19-22-38(25-31)34(40)33(24-28(3)4)36-35(41)37-20-10-5-6-11-21-37/h7-9,12-17,27-28,31,33H,5-6,10-11,18-26H2,1-4H3,(H,36,41)
InChIKeyFJUHPSRNNCDOIA-UHFFFAOYSA-N
MW576.83 g/mol
LogP6.72
Rot. Bonds12

About N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide

N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide (PubChem CID 90975181) has the molecular formula C35H52N4O3 and a molecular weight of 576.83 g/mol. Its IUPAC name is N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
PubChem CID90975181
Molecular FormulaC35H52N4O3
Molecular Weight576.83 g/mol
Exact Mass576.40
IUPAC NameN-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)C(CC(C)C)NC(=O)N2CCCCCC2)C1
InChIInChI=1S/C35H52N4O3/c1-27(2)18-23-39(30-14-16-32(17-15-30)42-26-29-12-8-7-9-13-29)31-19-22-38(25-31)34(40)33(24-28(3)4)36-35(41)37-20-10-5-6-11-21-37/h7-9,12-17,27-28,31,33H,5-6,10-11,18-26H2,1-4H3,(H,36,41)
InChIKeyFJUHPSRNNCDOIA-UHFFFAOYSA-N
XLogP6.72
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 56.72
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-[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)-2-[4-[N-(3-hydroxybutyl)-4-phenylmethoxyanilino]piperidine-1-carbonyl]-3-methylbutyl]azepane-1-carboxamide
CID 101042063
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
1-(2-amino-4-methylpentyl)-N-(3-methylbutyl)-N-(4-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 18380852
4-methyl-2-[methyl(3-methylbutyl)amino]-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 54398129
N-[4-methyl-1-[[2-methyl-1-[N-(3-methylbutyl)-3-phenylmethoxyanilino]propan-2-yl]amino]-1-oxopentan-2-yl]azepane-1-carboxamide
CID 54389172
2-methyl-5-[4-[N-(2-methylpropyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 18380702
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
(2S)-4-methyl-2-(oxan-4-ylamino)-N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 57270353
2-amino-4-methyl-N-[1-oxo-3-(4-phenylmethoxyphenyl)-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 70059723
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide (CID 90975181) is N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide is CC(C)CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)C(CC(C)C)NC(=O)N2CCCCCC2)C1.
What is the InChIKey of N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide?
The InChIKey is FJUHPSRNNCDOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N4O3/c1-27(2)18-23-39(30-14-16-32(17-15-30)42-26-29-12-8-7-9-13-29)31-19-22-38(25-31)34(40)33(24-28(3)4)36-35(41)37-20-10-5-6-11-21-37/h7-9,12-17,27-28,31,33H,5-6,10-11,18-26H2,1-4H3,(H,36,41).
What are the key properties of N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide?
N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide has a molecular weight of 576.83 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-1-[3-[N-(3-methylbutyl)-4-phenylmethoxyanilino]pyrrolidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 90975181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).