N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide

C21H31N3O3 — CID 47063381

IUPACN-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)20(27)22-13-12-18(25)23-17-10-8-16(9-11-17)19(26)24-14-6-4-5-7-15-24/h8-11H,4-7,12-15H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyJCKMZWOFJZKOSR-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.19
Rot. Bonds5

About N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 47063381) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID47063381
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)20(27)22-13-12-18(25)23-17-10-8-16(9-11-17)19(26)24-14-6-4-5-7-15-24/h8-11H,4-7,12-15H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyJCKMZWOFJZKOSR-UHFFFAOYSA-N
XLogP3.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[4-(piperidine-1-carbonyl)phenyl]nonanediamide
CID 43878316
N-[4-(azepane-1-carbonyl)phenyl]-3,3,3-trifluoropropanamide
CID 47063386
N-[4-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]butanamide
CID 54836878
4-(methylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119702385
4-[3-oxo-3-[4-(pyrrolidine-1-carbonyl)anilino]propyl]benzoic acid
CID 119180120
3-methylsulfonyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 134034714
3-[[benzyl(methyl)carbamoyl]amino]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 56516489
2,2-dimethyl-N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]propanamide
CID 33164009
N-[4-(azepane-1-carbonyl)phenyl]-2-(dimethylamino)acetamide
CID 54843928
N-(cyclohexylmethyl)-1-[4-(2,2-dimethylpropanoylamino)benzoyl]piperidine-4-carboxamide
CID 20972987
2-methyl-2-(methylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 62845824
2-methoxyethyl 4-[4-(azepane-1-carbonyl)anilino]-4-oxobutanoate
CID 17199104

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 47063381) is N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is JCKMZWOFJZKOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)20(27)22-13-12-18(25)23-17-10-8-16(9-11-17)19(26)24-14-6-4-5-7-15-24/h8-11H,4-7,12-15H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 373.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(azepane-1-carbonyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 47063381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).