1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea

C17H19ClN4O — CID 6479794

IUPAC1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea
SMILESCc1c(Cl)cccc1NC(=O)N/N=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C17H19ClN4O/c1-12-15(18)5-4-6-16(12)20-17(23)21-19-11-13-7-9-14(10-8-13)22(2)3/h4-11H,1-3H3,(H2,20,21,23)/b19-11-
InChIKeyBUKBCXRYNBLTKZ-ODLFYWEKSA-N
MW330.82 g/mol
LogP3.87
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea

1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea (PubChem CID 6479794) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea
PubChem CID6479794
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea
SMILESCc1c(Cl)cccc1NC(=O)N/N=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C17H19ClN4O/c1-12-15(18)5-4-6-16(12)20-17(23)21-19-11-13-7-9-14(10-8-13)22(2)3/h4-11H,1-3H3,(H2,20,21,23)/b19-11-
InChIKeyBUKBCXRYNBLTKZ-ODLFYWEKSA-N
XLogP3.87
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]urea
CID 135545371
N-(3-chloro-2-methylphenyl)-N'-[(4-chlorophenyl)methylideneamino]oxamide
CID 3686898
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylurea
CID 6875641
N-(3-chloro-2-methylphenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6030367
1-(3-chloro-2-methylphenyl)-3-[(E)-[4-[ethyl(propyl)amino]phenyl]methylideneamino]thiourea
CID 92879097
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
N-(3-chloro-2-methylphenyl)-3-[4-(dimethylamino)anilino]propanamide
CID 109038286
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5420635
N-(3-chloro-2-methylphenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 4537562
1-N'-(3-chloro-2-methylphenyl)-1-N-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarboxamide
CID 108982657
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926819

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea (CID 6479794) is 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea is Cc1c(Cl)cccc1NC(=O)N/N=C\c1ccc(N(C)C)cc1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea?
The InChIKey is BUKBCXRYNBLTKZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-12-15(18)5-4-6-16(12)20-17(23)21-19-11-13-7-9-14(10-8-13)22(2)3/h4-11H,1-3H3,(H2,20,21,23)/b19-11-.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea?
1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea has a molecular weight of 330.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]urea is sourced from PubChem (CID 6479794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).