N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C25H37N3O3 — CID 31611312

IUPACN-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C(C)C)c1
InChIInChI=1S/C25H37N3O3/c1-18(2)22(26-23(29)21-10-8-9-19(3)17-21)25(31)28-15-11-20(12-16-28)24(30)27-13-6-4-5-7-14-27/h8-10,17-18,20,22H,4-7,11-16H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyHNEPOFVYFYKDFB-QFIPXVFZSA-N
MW427.59 g/mol
LogP3.39
Rot. Bonds5

About N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 31611312) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID31611312
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C(C)C)c1
InChIInChI=1S/C25H37N3O3/c1-18(2)22(26-23(29)21-10-8-9-19(3)17-21)25(31)28-15-11-20(12-16-28)24(30)27-13-6-4-5-7-14-27/h8-10,17-18,20,22H,4-7,11-16H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyHNEPOFVYFYKDFB-QFIPXVFZSA-N
XLogP3.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[(1R)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-3-methylbenzamide
CID 93199073
N-[(2R)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 25473963
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
3-methyl-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198790
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119483760
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
3-methyl-N-[2-oxo-2-piperidin-1-yl-1-(1-propanoylpiperidin-4-yl)ethyl]benzamide
CID 46020042
3-methyl-N-[2-oxo-1-(1-propanoylpiperidin-4-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 46020159
1-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea
CID 55685241

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 31611312) is N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@H](C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is HNEPOFVYFYKDFB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-18(2)22(26-23(29)21-10-8-9-19(3)17-21)25(31)28-15-11-20(12-16-28)24(30)27-13-6-4-5-7-14-27/h8-10,17-18,20,22H,4-7,11-16H2,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 427.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 31611312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).