1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea

C18H17N5O — CID 3011004

IUPAC1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea
SMILES[H]/N=C(\N)c1ccc2cc(NC(=O)Nc3ccc(N)cc3)ccc2c1
InChIInChI=1S/C18H17N5O/c19-14-4-7-15(8-5-14)22-18(24)23-16-6-3-11-9-13(17(20)21)2-1-12(11)10-16/h1-10H,19H2,(H3,20,21)(H2,22,23,24)
InChIKeyYSNSXOPSNMCCLM-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.35
Rot. Bonds3

About 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea

1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea (PubChem CID 3011004) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea
PubChem CID3011004
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea
SMILES[H]/N=C(\N)c1ccc2cc(NC(=O)Nc3ccc(N)cc3)ccc2c1
InChIInChI=1S/C18H17N5O/c19-14-4-7-15(8-5-14)22-18(24)23-16-6-3-11-9-13(17(20)21)2-1-12(11)10-16/h1-10H,19H2,(H3,20,21)(H2,22,23,24)
InChIKeyYSNSXOPSNMCCLM-UHFFFAOYSA-N
XLogP3.35
TPSA117.02 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea (CID 3011004) is 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea is [H]/N=C(\N)c1ccc2cc(NC(=O)Nc3ccc(N)cc3)ccc2c1.
What is the InChIKey of 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea?
The InChIKey is YSNSXOPSNMCCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c19-14-4-7-15(8-5-14)22-18(24)23-16-6-3-11-9-13(17(20)21)2-1-12(11)10-16/h1-10H,19H2,(H3,20,21)(H2,22,23,24).
What are the key properties of 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea?
1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea has a molecular weight of 319.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(6-carbamimidoylnaphthalen-2-yl)urea is sourced from PubChem (CID 3011004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).