N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide

C30H48N4O2 — CID 70790967

IUPACN-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(CC3CCCCC3)C2)c1
InChIInChI=1S/C30H48N4O2/c1-23-9-8-12-25(17-23)21-34(28(35)19-30(2,3)4)26-18-27(29(36)32-15-13-31-14-16-32)33(22-26)20-24-10-6-5-7-11-24/h8-9,12,17,24,26-27,31H,5-7,10-11,13-16,18-22H2,1-4H3
InChIKeyNTDYZAHPWBDWAI-UHFFFAOYSA-N
MW496.74 g/mol
LogP4.21
Rot. Bonds7

About N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide

N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 70790967) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
PubChem CID70790967
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC NameN-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
SMILESCc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(CC3CCCCC3)C2)c1
InChIInChI=1S/C30H48N4O2/c1-23-9-8-12-25(17-23)21-34(28(35)19-30(2,3)4)26-18-27(29(36)32-15-13-31-14-16-32)33(22-26)20-24-10-6-5-7-11-24/h8-9,12,17,24,26-27,31H,5-7,10-11,13-16,18-22H2,1-4H3
InChIKeyNTDYZAHPWBDWAI-UHFFFAOYSA-N
XLogP4.21
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide
CID 58714952
CID 88972534
CID 88972534
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 10392802
N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-2-cyclopropyl-N-[(3-methoxyphenyl)methyl]acetamide
CID 71160175
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
3,3-dimethyl-N-[5-(piperazine-1-carbonyl)-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-N-(thiophen-2-ylmethyl)butanamide
CID 23763372
N-[5-(1,4-diazepane-1-carbonyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide
CID 23961246
N-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-4-ylpropanamide
CID 62210732
N,2-dimethyl-N-[(3-methylphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 80547402
(2S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[3,3-dimethylbutanoyl-[(3-methoxyphenyl)methyl]amino]pyrrolidine-2-carboxylic acid
CID 20578921
N-[(3-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3,3-dimethylbutanamide
CID 23963683
N-cyclohexyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,3-dimethylbutanamide
CID 3633409

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide (CID 70790967) is N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide is Cc1cccc(CN(C(=O)CC(C)(C)C)C2CC(C(=O)N3CCNCC3)N(CC3CCCCC3)C2)c1.
What is the InChIKey of N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is NTDYZAHPWBDWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O2/c1-23-9-8-12-25(17-23)21-34(28(35)19-30(2,3)4)26-18-27(29(36)32-15-13-31-14-16-32)33(22-26)20-24-10-6-5-7-11-24/h8-9,12,17,24,26-27,31H,5-7,10-11,13-16,18-22H2,1-4H3.
What are the key properties of N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide?
N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 496.74 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohexylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-3,3-dimethyl-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 70790967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).