ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate

C15H19ClN2O3 — CID 110798803

IUPACethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-2-21-15(20)18-8-4-7-17(9-10-18)14(19)12-5-3-6-13(16)11-12/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyKGLFWHGZTAKYTR-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.64
Rot. Bonds2

About ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate

ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110798803) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110798803
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Nameethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-2-21-15(20)18-8-4-7-17(9-10-18)14(19)12-5-3-6-13(16)11-12/h3,5-6,11H,2,4,7-10H2,1H3
InChIKeyKGLFWHGZTAKYTR-UHFFFAOYSA-N
XLogP2.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
ethyl 4-(3-sulfanylbenzoyl)piperazine-1-carboxylate
CID 107877787
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119302778
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
2-amino-1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methylpentan-1-one;hydrochloride
CID 119747881
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 4-(2,3-dihydro-1H-indene-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808962
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate (CID 110798803) is ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is KGLFWHGZTAKYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-2-21-15(20)18-8-4-7-17(9-10-18)14(19)12-5-3-6-13(16)11-12/h3,5-6,11H,2,4,7-10H2,1H3.
What are the key properties of ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate?
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 310.78 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).