1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea

C25H19Cl2N3O2 — CID 135013334

IUPAC1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(Cl)cc1)NC(c1cccc(Cl)c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C25H19Cl2N3O2/c26-19-11-8-16(9-12-19)15-28-30-25(32)29-24(18-5-3-6-20(27)14-18)23-21-7-2-1-4-17(21)10-13-22(23)31/h1-15,24,31H,(H2,29,30,32)/b28-15+
InChIKeyNSLPOFZYLZKWIB-RWPZCVJISA-N
MW464.35 g/mol
LogP6.27
Rot. Bonds5

About 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea

1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea (PubChem CID 135013334) has the molecular formula C25H19Cl2N3O2 and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea
PubChem CID135013334
Molecular FormulaC25H19Cl2N3O2
Molecular Weight464.35 g/mol
Exact Mass463.09
IUPAC Name1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea
SMILESO=C(N/N=C/c1ccc(Cl)cc1)NC(c1cccc(Cl)c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C25H19Cl2N3O2/c26-19-11-8-16(9-12-19)15-28-30-25(32)29-24(18-5-3-6-20(27)14-18)23-21-7-2-1-4-17(21)10-13-22(23)31/h1-15,24,31H,(H2,29,30,32)/b28-15+
InChIKeyNSLPOFZYLZKWIB-RWPZCVJISA-N
XLogP6.27
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.35
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
CID 24873772
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
1-[furan-2-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-furan-2-ylmethylideneamino]urea
CID 135012948
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
1-[(2-hydroxynaphthalen-1-yl)-(5-methylthiophen-2-yl)methyl]-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
CID 135012992
methyl N-[(3-bromophenyl)-(2-hydroxynaphthalen-1-yl)methyl]carbamate
CID 102512897
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-methylnaphthalene-1-carboxamide
CID 110524954
N-[(S)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-4-methoxybenzamide
CID 2278763
N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3269518
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea?
The IUPAC name of 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea (CID 135013334) is 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea.
What is the SMILES notation for 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea?
The canonical SMILES for 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea is O=C(N/N=C/c1ccc(Cl)cc1)NC(c1cccc(Cl)c1)c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea?
The InChIKey is NSLPOFZYLZKWIB-RWPZCVJISA-N. The full InChI is InChI=1S/C25H19Cl2N3O2/c26-19-11-8-16(9-12-19)15-28-30-25(32)29-24(18-5-3-6-20(27)14-18)23-21-7-2-1-4-17(21)10-13-22(23)31/h1-15,24,31H,(H2,29,30,32)/b28-15+.
What are the key properties of 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea?
1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea has a molecular weight of 464.35 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]-3-[(E)-(4-chlorophenyl)methylideneamino]urea is sourced from PubChem (CID 135013334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).