3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid

C18H25ClN2O5 — CID 171154314

IUPAC3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
SMILESCc1c(Cl)cccc1NC(=O)CCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23ClN2O.C2H2O4/c1-13-14(17)7-6-8-15(13)18-16(20)9-12-19-10-4-2-3-5-11-19;3-1(4)2(5)6/h6-8H,2-5,9-12H2,1H3,(H,18,20);(H,3,4)(H,5,6)
InChIKeyDJYGSKNZMPQOKT-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.01
Rot. Bonds4

About 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid

3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid (PubChem CID 171154314) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
PubChem CID171154314
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC Name3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid
SMILESCc1c(Cl)cccc1NC(=O)CCN1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H23ClN2O.C2H2O4/c1-13-14(17)7-6-8-15(13)18-16(20)9-12-19-10-4-2-3-5-11-19;3-1(4)2(5)6/h6-8H,2-5,9-12H2,1H3,(H,18,20);(H,3,4)(H,5,6)
InChIKeyDJYGSKNZMPQOKT-UHFFFAOYSA-N
XLogP3.01
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide;oxalic acid
CID 171154325
N-(2-chlorophenyl)-3-pyrrolidin-1-ylpropanamide;oxalic acid
CID 171154554
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N-(3-chloro-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 24832612
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
N-(3-chloro-2-methylphenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687915
N-(2-fluorophenyl)-3-piperidin-1-ylpropanamide;oxalic acid
CID 171154607
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N-(2-methylphenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 2902883
N-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 110864352
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid?
The IUPAC name of 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid (CID 171154314) is 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid.
What is the SMILES notation for 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid?
The canonical SMILES for 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid is Cc1c(Cl)cccc1NC(=O)CCN1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid?
The InChIKey is DJYGSKNZMPQOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O.C2H2O4/c1-13-14(17)7-6-8-15(13)18-16(20)9-12-19-10-4-2-3-5-11-19;3-1(4)2(5)6/h6-8H,2-5,9-12H2,1H3,(H,18,20);(H,3,4)(H,5,6).
What are the key properties of 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid?
3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid has a molecular weight of 384.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(3-chloro-2-methylphenyl)propanamide;oxalic acid is sourced from PubChem (CID 171154314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).