ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate

C17H16ClN3O4 — CID 9206955

IUPACethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O4/c1-2-25-17(24)19-14-5-3-4-12(10-14)16(23)21-20-15(22)11-6-8-13(18)9-7-11/h3-10H,2H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyJPHGOWGLUFYZGD-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.98
Rot. Bonds4

About ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate

ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate (PubChem CID 9206955) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate
PubChem CID9206955
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Nameethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H16ClN3O4/c1-2-25-17(24)19-14-5-3-4-12(10-14)16(23)21-20-15(22)11-6-8-13(18)9-7-11/h3-10H,2H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyJPHGOWGLUFYZGD-UHFFFAOYSA-N
XLogP2.98
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111
4-chloro-N-[3-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126230741
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl N-[3-[[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]carbamate
CID 9373628
ethyl N-[3-[[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]carbamoyl]phenyl]carbamate
CID 9373631
N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 959739
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
ethyl N-[3-(pentylcarbamoyl)phenyl]carbamate
CID 17407696
4-chloro-N-[3-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126231777

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate (CID 9206955) is ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)NNC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate?
The InChIKey is JPHGOWGLUFYZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-2-25-17(24)19-14-5-3-4-12(10-14)16(23)21-20-15(22)11-6-8-13(18)9-7-11/h3-10H,2H2,1H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate?
ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate has a molecular weight of 361.79 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9206955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).