4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid

C12H15ClN2O2 — CID 134498265

IUPAC4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2ccccc2Cl)CC1
InChIInChI=1S/C12H15ClN2O2/c13-10-4-1-2-5-11(10)14-6-3-7-15(9-8-14)12(16)17/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKeyZNNQQAGJUGZHKM-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.53
Rot. Bonds1

About 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid

4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 134498265) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
PubChem CID134498265
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCCN(c2ccccc2Cl)CC1
InChIInChI=1S/C12H15ClN2O2/c13-10-4-1-2-5-11(10)14-6-3-7-15(9-8-14)12(16)17/h1-2,4-5H,3,6-9H2,(H,16,17)
InChIKeyZNNQQAGJUGZHKM-UHFFFAOYSA-N
XLogP2.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
thiophosphoroso 4-(2-chlorophenyl)piperazine-1-carboxylate
CID 130185150
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
4-(2-chlorophenyl)-N-(2,6-dichlorophenyl)piperazine-1-carboxamide
CID 3669045
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
2-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenylacetamide
CID 17433888
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
4-(2-chlorophenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 17412310
1-(2-chlorophenyl)-4-prop-1-en-2-ylpiperazine
CID 142506773
4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
CID 67441822
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid (CID 134498265) is 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is ZNNQQAGJUGZHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-4-1-2-5-11(10)14-6-3-7-15(9-8-14)12(16)17/h1-2,4-5H,3,6-9H2,(H,16,17).
What are the key properties of 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid?
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 134498265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).