4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid

C15H19ClN2O4 — CID 18381517

IUPAC4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-2-22-14(19)12-10-11(4-5-13(12)16)17-6-3-7-18(9-8-17)15(20)21/h4-5,10H,2-3,6-9H2,1H3,(H,20,21)
InChIKeyWXEBIRRDKGYDJY-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.71
Rot. Bonds3

About 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid

4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid (PubChem CID 18381517) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid
PubChem CID18381517
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Name4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid
SMILESCCOC(=O)c1cc(N2CCCN(C(=O)O)CC2)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-2-22-14(19)12-10-11(4-5-13(12)16)17-6-3-7-18(9-8-17)15(20)21/h4-5,10H,2-3,6-9H2,1H3,(H,20,21)
InChIKeyWXEBIRRDKGYDJY-UHFFFAOYSA-N
XLogP2.71
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-yl)benzoate
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4-(6-chloro-4-ethoxycarbonyl-5-methyl-2-pyridinyl)piperazine-1-carboxylic acid
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ethyl 4-chloro-6-pyrrolidin-1-ylquinoline-3-carboxylate
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4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
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ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 2-amino-5-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932234
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid (CID 18381517) is 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid is CCOC(=O)c1cc(N2CCCN(C(=O)O)CC2)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is WXEBIRRDKGYDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-2-22-14(19)12-10-11(4-5-13(12)16)17-6-3-7-18(9-8-17)15(20)21/h4-5,10H,2-3,6-9H2,1H3,(H,20,21).
What are the key properties of 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid?
4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 326.78 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-ethoxycarbonylphenyl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 18381517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).