N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide

C30H42N4O2 — CID 23388414

IUPACN-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H42N4O2/c1-24(2)23-27(31-30(36)34-17-11-3-4-12-18-34)29(35)33-21-19-32(20-22-33)28(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,24,27-28H,3-4,11-12,17-23H2,1-2H3,(H,31,36)
InChIKeyGXYVKDPZINYJQP-UHFFFAOYSA-N
MW490.69 g/mol
LogP4.92
Rot. Bonds7

About N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide

N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide (PubChem CID 23388414) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
PubChem CID23388414
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC NameN-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H42N4O2/c1-24(2)23-27(31-30(36)34-17-11-3-4-12-18-34)29(35)33-21-19-32(20-22-33)28(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,24,27-28H,3-4,11-12,17-23H2,1-2H3,(H,31,36)
InChIKeyGXYVKDPZINYJQP-UHFFFAOYSA-N
XLogP4.92
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]urea
CID 31615823
sodium (2S,3S)-3-[[(2S)-1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 88679471
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
N-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopentan-2-yl]-3-methylbutanamide
CID 42698664
4-benzhydryl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 108867265
N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-3-phenylpropanamide
CID 110351597
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenoxyacetamide
CID 110351364
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
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
N-benzhydryl-4-[(1S)-1-piperidin-1-ylethyl]piperazine-1-carboxamide
CID 69018260
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide (CID 23388414) is N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide is CC(C)CC(NC(=O)N1CCCCCC1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
The InChIKey is GXYVKDPZINYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-24(2)23-27(31-30(36)34-17-11-3-4-12-18-34)29(35)33-21-19-32(20-22-33)28(25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-10,13-16,24,27-28H,3-4,11-12,17-23H2,1-2H3,(H,31,36).
What are the key properties of N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide?
N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide has a molecular weight of 490.69 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzhydrylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 23388414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).