1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea

C18H23N5O — CID 170202245

IUPAC1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
SMILESCC/C(N)=C/N(N)c1ccc(NC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C18H23N5O/c1-3-14(19)12-23(20)16-10-8-15(9-11-16)21-18(24)22-17-7-5-4-6-13(17)2/h4-12H,3,19-20H2,1-2H3,(H2,21,22,24)/b14-12-
InChIKeyWPLQYPWFCGQDNQ-OWBHPGMISA-N
MW325.42 g/mol
LogP3.53
Rot. Bonds5

About 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea

1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea (PubChem CID 170202245) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
PubChem CID170202245
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
SMILESCC/C(N)=C/N(N)c1ccc(NC(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C18H23N5O/c1-3-14(19)12-23(20)16-10-8-15(9-11-16)21-18(24)22-17-7-5-4-6-13(17)2/h4-12H,3,19-20H2,1-2H3,(H2,21,22,24)/b14-12-
InChIKeyWPLQYPWFCGQDNQ-OWBHPGMISA-N
XLogP3.53
TPSA96.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea (CID 170202245) is 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea is CC/C(N)=C/N(N)c1ccc(NC(=O)Nc2ccccc2C)cc1.
What is the InChIKey of 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is WPLQYPWFCGQDNQ-OWBHPGMISA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-14(19)12-23(20)16-10-8-15(9-11-16)21-18(24)22-17-7-5-4-6-13(17)2/h4-12H,3,19-20H2,1-2H3,(H2,21,22,24)/b14-12-.
What are the key properties of 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 325.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 170202245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).