2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid

C14H18ClN3O3 — CID 62944334

IUPAC2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESNC(=O)c1ccc(N2CCCN(CC(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c15-12-8-10(2-3-11(12)14(16)21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H2,16,21)(H,19,20)
InChIKeyCHQLENSVGCGHFW-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.04
Rot. Bonds4

About 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62944334) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62944334
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid
SMILESNC(=O)c1ccc(N2CCCN(CC(=O)O)CC2)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c15-12-8-10(2-3-11(12)14(16)21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H2,16,21)(H,19,20)
InChIKeyCHQLENSVGCGHFW-UHFFFAOYSA-N
XLogP1.04
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid (CID 62944334) is 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid is NC(=O)c1ccc(N2CCCN(CC(=O)O)CC2)cc1Cl.
What is the InChIKey of 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is CHQLENSVGCGHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-12-8-10(2-3-11(12)14(16)21)18-5-1-4-17(6-7-18)9-13(19)20/h2-3,8H,1,4-7,9H2,(H2,16,21)(H,19,20).
What are the key properties of 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 311.77 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-carbamoyl-3-chlorophenyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62944334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).