4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid

C17H26N2O2 — CID 65075754

IUPAC4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid
SMILESCC(C)N1CCCC(NCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-14(2)19-11-6-9-17(10-12-19,16(20)21)18-13-15-7-4-3-5-8-15/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H,20,21)
InChIKeyXMFYSHDFUKCNNO-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.49
Rot. Bonds5

About 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid

4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid (PubChem CID 65075754) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid
PubChem CID65075754
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid
SMILESCC(C)N1CCCC(NCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-14(2)19-11-6-9-17(10-12-19,16(20)21)18-13-15-7-4-3-5-8-15/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H,20,21)
InChIKeyXMFYSHDFUKCNNO-UHFFFAOYSA-N
XLogP2.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65075738
[4-(benzylamino)-1-propan-2-ylazepan-4-yl]methanol
CID 65077679
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
4-(benzylamino)-1-methylazepane-4-carboxamide
CID 65075475
N-benzyl-4-methyl-1-propan-2-ylpiperidine-4-carboxamide
CID 139362651
1-propan-2-yl-4-(2,2,2-trifluoroethylamino)piperidine-4-carboxylic acid
CID 54892985
ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate
CID 65074800
4-(cyclopentylamino)-1-propan-2-ylazepane-4-carboxylic acid
CID 65076211
4-(2-fluoroanilino)-1-propan-2-ylpiperidine-4-carboxylic acid
CID 60994611
4-(2-bromoanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65076342
1-[(4-iodophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167632
1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid?
The IUPAC name of 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid (CID 65075754) is 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid is CC(C)N1CCCC(NCc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid?
The InChIKey is XMFYSHDFUKCNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)19-11-6-9-17(10-12-19,16(20)21)18-13-15-7-4-3-5-8-15/h3-5,7-8,14,18H,6,9-13H2,1-2H3,(H,20,21).
What are the key properties of 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid?
4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid is sourced from PubChem (CID 65075754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).