1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea

C32H36N8O — CID 146320746

IUPAC1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea
SMILES[H]/N=C(\N=N\N)c1ccc(C)cc1-c1cc(NC(=O)Nc2ccc(C)cc2)cc(N(CCC)CCc2ccccc2)n1
InChIInChI=1S/C32H36N8O/c1-4-17-40(18-16-24-8-6-5-7-9-24)30-21-26(36-32(41)35-25-13-10-22(2)11-14-25)20-29(37-30)28-19-23(3)12-15-27(28)31(33)38-39-34/h5-15,19-21H,4,16-18H2,1-3H3,(H3,33,34,38)(H2,35,36,37,41)
InChIKeyVJSMRUBDDSDAGT-UHFFFAOYSA-N
MW548.70 g/mol
LogP7.12
Rot. Bonds10

About 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea

1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea (PubChem CID 146320746) has the molecular formula C32H36N8O and a molecular weight of 548.70 g/mol. Its IUPAC name is 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea
PubChem CID146320746
Molecular FormulaC32H36N8O
Molecular Weight548.70 g/mol
Exact Mass548.30
IUPAC Name1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea
SMILES[H]/N=C(\N=N\N)c1ccc(C)cc1-c1cc(NC(=O)Nc2ccc(C)cc2)cc(N(CCC)CCc2ccccc2)n1
InChIInChI=1S/C32H36N8O/c1-4-17-40(18-16-24-8-6-5-7-9-24)30-21-26(36-32(41)35-25-13-10-22(2)11-14-25)20-29(37-30)28-19-23(3)12-15-27(28)31(33)38-39-34/h5-15,19-21H,4,16-18H2,1-3H3,(H3,33,34,38)(H2,35,36,37,41)
InChIKeyVJSMRUBDDSDAGT-UHFFFAOYSA-N
XLogP7.12
TPSA131.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
CID 146310695
1-[2-[benzyl(propyl)amino]-6-[2-(2H-tetrazol-5-yl)phenyl]-4-pyridinyl]-3-(6-methyl-3-pyridinyl)urea
CID 162468395
2-[6-[benzyl(propyl)amino]-4-[[2-(4-methylphenyl)acetyl]amino]-2-pyridinyl]-N-cyclopropylsulfanylbenzamide
CID 146320680
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
6-N-benzyl-2-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112871547
N-(4-methylphenyl)-2-[methyl(2-phenylethyl)amino]acetamide
CID 8785343
N-[2-[benzyl(propyl)amino]-6-[2-[(Z)-N'-hydrazinylcarbamimidoyl]phenyl]-4-pyridinyl]-2-[5-(bromomethyl)-3-pyridinyl]acetamide
CID 146320702
N,2,5-trimethyl-N-(2-phenylethyl)benzamide
CID 175917988
ethyl N-[4-(2-phenylethylcarbamoylamino)phenyl]carbamate
CID 47039610
1-(4-chlorophenyl)-3-[3-[6-(dipropylamino)-2-pyridinyl]phenyl]urea
CID 118716100
1-benzyl-3-(3-carbamimidoyl-4-fluorophenyl)urea
CID 107654630
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea (CID 146320746) is 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea is [H]/N=C(\N=N\N)c1ccc(C)cc1-c1cc(NC(=O)Nc2ccc(C)cc2)cc(N(CCC)CCc2ccccc2)n1.
What is the InChIKey of 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea?
The InChIKey is VJSMRUBDDSDAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O/c1-4-17-40(18-16-24-8-6-5-7-9-24)30-21-26(36-32(41)35-25-13-10-22(2)11-14-25)20-29(37-30)28-19-23(3)12-15-27(28)31(33)38-39-34/h5-15,19-21H,4,16-18H2,1-3H3,(H3,33,34,38)(H2,35,36,37,41).
What are the key properties of 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea?
1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea has a molecular weight of 548.70 g/mol, XLogP of 7.12, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(N-hydrazinylidenecarbamimidoyl)-5-methylphenyl]-6-[2-phenylethyl(propyl)amino]-4-pyridinyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 146320746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).