N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

C25H39N3O3 — CID 93197838

IUPACN-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C25H39N3O3/c1-7-18(3)26-24(31)22(27-23(30)20-11-9-8-10-17(20)2)19-12-14-28(15-13-19)21(29)16-25(4,5)6/h8-11,18-19,22H,7,12-16H2,1-6H3,(H,26,31)(H,27,30)/t18-,22-/m1/s1
InChIKeyFOPLOXVNMHBFQS-XMSQKQJNSA-N
MW429.61 g/mol
LogP3.68
Rot. Bonds7

About N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide

N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (PubChem CID 93197838) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
PubChem CID93197838
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC NameN-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
SMILESCC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C25H39N3O3/c1-7-18(3)26-24(31)22(27-23(30)20-11-9-8-10-17(20)2)19-12-14-28(15-13-19)21(29)16-25(4,5)6/h8-11,18-19,22H,7,12-16H2,1-6H3,(H,26,31)(H,27,30)/t18-,22-/m1/s1
InChIKeyFOPLOXVNMHBFQS-XMSQKQJNSA-N
XLogP3.68
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(butan-2-ylamino)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 46019617
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-2-methylbenzamide
CID 42840332
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methoxyacetyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 97496251
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(2-methoxyethylamino)-2-oxoethyl]-2-methylbenzamide
CID 46019124
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199807
4-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[(2-methylbenzoyl)amino]-2-oxoethyl]-N-ethylpiperidine-1-carboxamide
CID 93200287
2-methyl-N-[(1S)-2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxo-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
CID 93197964
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197809
N-[2-(butan-2-ylamino)-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-2-fluorobenzamide
CID 46019064
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93197824
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(2-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-methylbenzamide
CID 93199826
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide
CID 93200415

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide (CID 93197838) is N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is CC[C@@H](C)NC(=O)[C@H](NC(=O)c1ccccc1C)C1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
The InChIKey is FOPLOXVNMHBFQS-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-7-18(3)26-24(31)22(27-23(30)20-11-9-8-10-17(20)2)19-12-14-28(15-13-19)21(29)16-25(4,5)6/h8-11,18-19,22H,7,12-16H2,1-6H3,(H,26,31)(H,27,30)/t18-,22-/m1/s1.
What are the key properties of N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide?
N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide has a molecular weight of 429.61 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 93197838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).