4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide

C16H24BrN3O — CID 65076342

IUPAC4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide
SMILESCC(C)N1CCCC(Nc2ccccc2Br)(C(N)=O)CC1
InChIInChI=1S/C16H24BrN3O/c1-12(2)20-10-5-8-16(9-11-20,15(18)21)19-14-7-4-3-6-13(14)17/h3-4,6-7,12,19H,5,8-11H2,1-2H3,(H2,18,21)
InChIKeyXALDCUZBRSEYIW-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.98
Rot. Bonds4

About 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide

4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide (PubChem CID 65076342) has the molecular formula C16H24BrN3O and a molecular weight of 354.29 g/mol. Its IUPAC name is 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide.

Molecular Properties

Compound Name4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide
PubChem CID65076342
Molecular FormulaC16H24BrN3O
Molecular Weight354.29 g/mol
Exact Mass353.11
IUPAC Name4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide
SMILESCC(C)N1CCCC(Nc2ccccc2Br)(C(N)=O)CC1
InChIInChI=1S/C16H24BrN3O/c1-12(2)20-10-5-8-16(9-11-20,15(18)21)19-14-7-4-3-6-13(14)17/h3-4,6-7,12,19H,5,8-11H2,1-2H3,(H2,18,21)
InChIKeyXALDCUZBRSEYIW-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65075891
4-(2-bromoanilino)-1-ethylazepane-4-carboxamide
CID 65076343
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
4-(4-methylanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65075790
4-(2-bromoanilino)-1-ethylpiperidine-4-carboxamide
CID 54892029
4-(benzylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65075738
4-(4-methylanilino)-1-propan-2-ylpiperidine-4-carboxamide
CID 61005719
4-(butan-2-ylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65076096
8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 61006229
4-(2-fluoroanilino)-1-propan-2-ylpiperidine-4-carboxylic acid
CID 60994611
1-(2-bromoanilino)-4-methoxycyclohexane-1-carboxamide
CID 113414494
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
CID 65075905

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide?
The IUPAC name of 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide (CID 65076342) is 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide.
What is the SMILES notation for 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide?
The canonical SMILES for 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide is CC(C)N1CCCC(Nc2ccccc2Br)(C(N)=O)CC1.
What is the InChIKey of 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide?
The InChIKey is XALDCUZBRSEYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O/c1-12(2)20-10-5-8-16(9-11-20,15(18)21)19-14-7-4-3-6-13(14)17/h3-4,6-7,12,19H,5,8-11H2,1-2H3,(H2,18,21).
What are the key properties of 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide?
4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide has a molecular weight of 354.29 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide is sourced from PubChem (CID 65076342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).