1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

C19H21N5O2 — CID 91225385

IUPAC1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(/C(C)=N\N=C(C)N)cc2)cc1
InChIInChI=1S/C19H21N5O2/c1-12(23-24-14(3)20)15-4-8-17(9-5-15)21-19(26)22-18-10-6-16(7-11-18)13(2)25/h4-11H,1-3H3,(H2,20,24)(H2,21,22,26)/b23-12-
InChIKeyBIUNFGOSQWMRLL-FMCGGJTJSA-N
MW351.41 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea

1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (PubChem CID 91225385) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
PubChem CID91225385
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2ccc(/C(C)=N\N=C(C)N)cc2)cc1
InChIInChI=1S/C19H21N5O2/c1-12(23-24-14(3)20)15-4-8-17(9-5-15)21-19(26)22-18-10-6-16(7-11-18)13(2)25/h4-11H,1-3H3,(H2,20,24)(H2,21,22,26)/b23-12-
InChIKeyBIUNFGOSQWMRLL-FMCGGJTJSA-N
XLogP3.63
TPSA108.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-bromophenyl)urea
CID 91344269
methyl N'-[(Z)-1-[4-[(4-acetylphenyl)carbamoylamino]phenyl]ethylideneamino]carbamimidothioate
CID 91139088
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-(N-carbamimidoyl-C-methylcarbonimidoyl)phenyl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 59997764
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
1-(4-acetylphenyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895413
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]naphthalen-1-yl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 76562317

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea (CID 91225385) is 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2ccc(/C(C)=N\N=C(C)N)cc2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
The InChIKey is BIUNFGOSQWMRLL-FMCGGJTJSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(23-24-14(3)20)15-4-8-17(9-5-15)21-19(26)22-18-10-6-16(7-11-18)13(2)25/h4-11H,1-3H3,(H2,20,24)(H2,21,22,26)/b23-12-.
What are the key properties of 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea?
1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea has a molecular weight of 351.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[4-[(Z)-N-(1-aminoethylideneamino)-C-methylcarbonimidoyl]phenyl]urea is sourced from PubChem (CID 91225385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).