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

C17H21N5O2 — CID 166862280

IUPAC1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(N(N)/C=C(\N)CO)cc1
InChIInChI=1S/C17H21N5O2/c1-12-4-2-3-5-16(12)21-17(24)20-14-6-8-15(9-7-14)22(19)10-13(18)11-23/h2-10,23H,11,18-19H2,1H3,(H2,20,21,24)/b13-10-
InChIKeyLECPINJHHHSJPN-RAXLEYEMSA-N
MW327.39 g/mol
LogP2.11
Rot. Bonds5

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

1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea (PubChem CID 166862280) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
PubChem CID166862280
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(N(N)/C=C(\N)CO)cc1
InChIInChI=1S/C17H21N5O2/c1-12-4-2-3-5-16(12)21-17(24)20-14-6-8-15(9-7-14)22(19)10-13(18)11-23/h2-10,23H,11,18-19H2,1H3,(H2,20,21,24)/b13-10-
InChIKeyLECPINJHHHSJPN-RAXLEYEMSA-N
XLogP2.11
TPSA116.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-Methyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122494934
1-[4-[5-(1-Fluoro-2-methylpentyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130470884
1-[4-(5-Butyl-1,2-dihydrotriazol-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130470889
1-[4-[5-(3-Methylbutyl)-1,2-dihydrotriazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130471115
1-[4-(5-Butyl-1,2-dihydrotriazol-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 130471133
1-[4-[amino-[(Z)-2-amino-5-hydroxypent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 145136784
1-[4-[amino-[(Z)-2-amino-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea
CID 145136832
1-[4-[amino-[(Z)-2-amino-5-fluoropent-1-enyl]amino]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 145136839
1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 145136850
1-[4-[5-(3-fluoropropyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 145136865
1-[4-(5-Butyl-1,2-dihydrotriazol-1-ium-3-yl)-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 145373406
1-[4-[amino-[(Z)-2-aminohex-1-enyl]amino]-3-fluorophenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 148560087

Frequently Asked Questions

What is the IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea (CID 166862280) is 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(N(N)/C=C(\N)CO)cc1.
What is the InChIKey of 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is LECPINJHHHSJPN-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-12-4-2-3-5-16(12)21-17(24)20-14-6-8-15(9-7-14)22(19)10-13(18)11-23/h2-10,23H,11,18-19H2,1H3,(H2,20,21,24)/b13-10-.
What are the key properties of 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea?
1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 327.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[amino-[(Z)-2-amino-3-hydroxyprop-1-enyl]amino]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 166862280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).