4-(3-methylanilino)-1-propylazepane-4-carboxylic acid

C17H26N2O2 — CID 65075650

IUPAC4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
SMILESCCCN1CCCC(Nc2cccc(C)c2)(C(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-3-10-19-11-5-8-17(9-12-19,16(20)21)18-15-7-4-6-14(2)13-15/h4,6-7,13,18H,3,5,8-12H2,1-2H3,(H,20,21)
InChIKeyBQIIWXSOWGZTML-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.13
Rot. Bonds5

About 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid

4-(3-methylanilino)-1-propylazepane-4-carboxylic acid (PubChem CID 65075650) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
PubChem CID65075650
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
SMILESCCCN1CCCC(Nc2cccc(C)c2)(C(=O)O)CC1
InChIInChI=1S/C17H26N2O2/c1-3-10-19-11-5-8-17(9-12-19,16(20)21)18-15-7-4-6-14(2)13-15/h4,6-7,13,18H,3,5,8-12H2,1-2H3,(H,20,21)
InChIKeyBQIIWXSOWGZTML-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromoanilino)-1-propylpiperidine-4-carboxylic acid
CID 60992852
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
[4-(3-methylanilino)-1-propylazepan-4-yl]methanol
CID 65076521
1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445
4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
4-(3-bromoanilino)-1-ethylpiperidine-4-carboxylic acid
CID 54890731
1-cyclopropyl-3-(3-methylanilino)pyrrolidine-3-carboxylic acid
CID 62975481
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
4-(2-bromoanilino)-1-ethylazepane-4-carboxylic acid
CID 65075905
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid?
The IUPAC name of 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid (CID 65075650) is 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid?
The canonical SMILES for 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid is CCCN1CCCC(Nc2cccc(C)c2)(C(=O)O)CC1.
What is the InChIKey of 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid?
The InChIKey is BQIIWXSOWGZTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-10-19-11-5-8-17(9-12-19,16(20)21)18-15-7-4-6-14(2)13-15/h4,6-7,13,18H,3,5,8-12H2,1-2H3,(H,20,21).
What are the key properties of 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid?
4-(3-methylanilino)-1-propylazepane-4-carboxylic acid has a molecular weight of 290.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-1-propylazepane-4-carboxylic acid is sourced from PubChem (CID 65075650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).