3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride

C15H15Cl2N5O2 — CID 67770937

IUPAC3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride
SMILESCl.NC(=O)N(c1ccccc1)c1cc(C(=O)N=C(N)N)ccc1Cl
InChIInChI=1S/C15H14ClN5O2.ClH/c16-11-7-6-9(13(22)20-14(17)18)8-12(11)21(15(19)23)10-4-2-1-3-5-10;/h1-8H,(H2,19,23)(H4,17,18,20,22);1H
InChIKeyKNAFBZDRVVVZDL-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.39
Rot. Bonds3

About 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride

3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride (PubChem CID 67770937) has the molecular formula C15H15Cl2N5O2 and a molecular weight of 368.22 g/mol. Its IUPAC name is 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride.

Molecular Properties

Compound Name3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride
PubChem CID67770937
Molecular FormulaC15H15Cl2N5O2
Molecular Weight368.22 g/mol
Exact Mass367.06
IUPAC Name3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride
SMILESCl.NC(=O)N(c1ccccc1)c1cc(C(=O)N=C(N)N)ccc1Cl
InChIInChI=1S/C15H14ClN5O2.ClH/c16-11-7-6-9(13(22)20-14(17)18)8-12(11)21(15(19)23)10-4-2-1-3-5-10;/h1-8H,(H2,19,23)(H4,17,18,20,22);1H
InChIKeyKNAFBZDRVVVZDL-UHFFFAOYSA-N
XLogP2.39
TPSA127.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
1,1-diphenylurea
CID 174849888
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948
1-(2-fluorophenyl)-1-phenylurea
CID 150840267
2-(N-carbamoylanilino)benzamide
CID 68726010
N-(diaminomethylidene)dibenzofuran-3-carboxamide
CID 72734862
N-(diaminomethylidene)-3-(phenylcarbamoylamino)benzamide
CID 19422301
3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride
CID 22076632
1-(2-chlorophenyl)-1-(4-ethylphenyl)urea
CID 174390843
1-[3-(N-carbamoyl-2,4-dichloroanilino)phenyl]-1-(2,4-dichlorophenyl)urea
CID 138112353
3-chloro-4-cyclopentyloxy-N-(diaminomethylidene)benzamide;hydrochloride
CID 23195924
butane;1,1-diphenylurea
CID 70397101

Frequently Asked Questions

What is the IUPAC name of 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride?
The IUPAC name of 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride (CID 67770937) is 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride.
What is the SMILES notation for 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride?
The canonical SMILES for 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride is Cl.NC(=O)N(c1ccccc1)c1cc(C(=O)N=C(N)N)ccc1Cl.
What is the InChIKey of 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride?
The InChIKey is KNAFBZDRVVVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2.ClH/c16-11-7-6-9(13(22)20-14(17)18)8-12(11)21(15(19)23)10-4-2-1-3-5-10;/h1-8H,(H2,19,23)(H4,17,18,20,22);1H.
What are the key properties of 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride?
3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride has a molecular weight of 368.22 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride is sourced from PubChem (CID 67770937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).