N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide

C27H37N3O2 — CID 7214649

IUPACN-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
SMILESCCCCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)N[C@@H](C)CC)c2)cc1
InChIInChI=1S/C27H37N3O2/c1-4-6-10-21-11-13-22(14-12-21)26(31)29-23-15-16-25(30-17-8-7-9-18-30)24(19-23)27(32)28-20(3)5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyLLOWYGWTTBSACO-FQEVSTJZSA-N
MW435.61 g/mol
LogP5.80
Rot. Bonds9

About N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide (PubChem CID 7214649) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
PubChem CID7214649
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC NameN-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
SMILESCCCCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)N[C@@H](C)CC)c2)cc1
InChIInChI=1S/C27H37N3O2/c1-4-6-10-21-11-13-22(14-12-21)26(31)29-23-15-16-25(30-17-8-7-9-18-30)24(19-23)27(32)28-20(3)5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,32)(H,29,31)/t20-/m0/s1
InChIKeyLLOWYGWTTBSACO-FQEVSTJZSA-N
XLogP5.80
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
5-[(4-butylbenzoyl)amino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42757211
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
N-butan-2-yl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3707100
N-(3-methoxypropyl)-5-[(4-pentylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 4043686
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
CID 1059186
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide (CID 7214649) is N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide is CCCCc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(C(=O)N[C@@H](C)CC)c2)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide?
The InChIKey is LLOWYGWTTBSACO-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-4-6-10-21-11-13-22(14-12-21)26(31)29-23-15-16-25(30-17-8-7-9-18-30)24(19-23)27(32)28-20(3)5-2/h11-16,19-20H,4-10,17-18H2,1-3H3,(H,28,32)(H,29,31)/t20-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide has a molecular weight of 435.61 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 7214649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).