[1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid

C30H39N3O4 — CID 66761322

IUPAC[1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid
SMILESCc1ccc(C2CC(NC(=O)c3ccccc3)CN(C(=O)C3(N(C(=O)O)C(C)(C)C)CCC3)C2)cc1C
InChIInChI=1S/C30H39N3O4/c1-20-12-13-23(16-21(20)2)24-17-25(31-26(34)22-10-7-6-8-11-22)19-32(18-24)27(35)30(14-9-15-30)33(28(36)37)29(3,4)5/h6-8,10-13,16,24-25H,9,14-15,17-19H2,1-5H3,(H,31,34)(H,36,37)
InChIKeyWEMJTJMKHFGPGH-UHFFFAOYSA-N
MW505.66 g/mol
LogP5.12
Rot. Bonds5

About [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid

[1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid (PubChem CID 66761322) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid
PubChem CID66761322
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name[1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid
SMILESCc1ccc(C2CC(NC(=O)c3ccccc3)CN(C(=O)C3(N(C(=O)O)C(C)(C)C)CCC3)C2)cc1C
InChIInChI=1S/C30H39N3O4/c1-20-12-13-23(16-21(20)2)24-17-25(31-26(34)22-10-7-6-8-11-22)19-32(18-24)27(35)30(14-9-15-30)33(28(36)37)29(3,4)5/h6-8,10-13,16,24-25H,9,14-15,17-19H2,1-5H3,(H,31,34)(H,36,37)
InChIKeyWEMJTJMKHFGPGH-UHFFFAOYSA-N
XLogP5.12
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-methylpyridine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]piperidin-3-yl]benzamide
CID 66762085
methyl 2-[[3-benzamido-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]amino]acetate
CID 66761299
1-[3-benzamido-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carboxamide
CID 66701330
N-[5-[4-(difluoromethyl)phenyl]-1-(thiomorpholine-4-carbonyl)piperidin-3-yl]benzamide
CID 70854633
tert-butyl N-(1-acetyl-5-phenylpiperidin-3-yl)carbamate
CID 112544487
(3R,5R)-1-benzoyl-N-cyclopropyl-5-(4-fluoro-3-methylphenyl)piperidine-3-carboxamide
CID 92996658
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
N-[(3R)-1-tert-butylpyrrolidin-3-yl]benzamide
CID 155637447
N-(3-aminocyclobutyl)benzamide
CID 43594893
N-[3-(2-aminopropan-2-yl)cyclopentyl]benzamide
CID 175565792
N-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 59294620

Frequently Asked Questions

What is the IUPAC name of [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid?
The IUPAC name of [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid (CID 66761322) is [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid is Cc1ccc(C2CC(NC(=O)c3ccccc3)CN(C(=O)C3(N(C(=O)O)C(C)(C)C)CCC3)C2)cc1C.
What is the InChIKey of [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid?
The InChIKey is WEMJTJMKHFGPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-20-12-13-23(16-21(20)2)24-17-25(31-26(34)22-10-7-6-8-11-22)19-32(18-24)27(35)30(14-9-15-30)33(28(36)37)29(3,4)5/h6-8,10-13,16,24-25H,9,14-15,17-19H2,1-5H3,(H,31,34)(H,36,37).
What are the key properties of [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid?
[1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid has a molecular weight of 505.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-benzamido-5-(3,4-dimethylphenyl)piperidine-1-carbonyl]cyclobutyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66761322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).