N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide

C19H22N4O — CID 51131529

IUPACN-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(C/N=C(\N)NC3CC3)c2)cc1
InChIInChI=1S/C19H22N4O/c1-13-5-7-15(8-6-13)18(24)22-17-4-2-3-14(11-17)12-21-19(20)23-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,24)(H3,20,21,23)
InChIKeyWWRKBAKCODQGGC-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.81
Rot. Bonds5

About N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide

N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide (PubChem CID 51131529) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide
PubChem CID51131529
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC NameN-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(C/N=C(\N)NC3CC3)c2)cc1
InChIInChI=1S/C19H22N4O/c1-13-5-7-15(8-6-13)18(24)22-17-4-2-3-14(11-17)12-21-19(20)23-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,24)(H3,20,21,23)
InChIKeyWWRKBAKCODQGGC-UHFFFAOYSA-N
XLogP2.81
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
N-[3-[[[amino-(cyclohexylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046818
1-N-cyclopropyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109043347
ethyl 4-[[N'-[[3-(butanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061623
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111046763
N-cyclopentyl-3-[(4-methylbenzoyl)amino]benzamide
CID 2221852
4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide
CID 70420716
ethyl 4-[[N'-[[3-(3-methylbutanoylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111077684
(2S,5R)-5-(aminomethyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]oxolane-2-carboxamide
CID 120789000
3-[3-[[4-(cyclopropylcarbamoyl)benzoyl]amino]phenyl]propanoic acid
CID 120538188
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111046826
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111061602

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide (CID 51131529) is N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(C/N=C(\N)NC3CC3)c2)cc1.
What is the InChIKey of N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide?
The InChIKey is WWRKBAKCODQGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-5-7-15(8-6-13)18(24)22-17-4-2-3-14(11-17)12-21-19(20)23-16-9-10-16/h2-8,11,16H,9-10,12H2,1H3,(H,22,24)(H3,20,21,23).
What are the key properties of N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide?
N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide has a molecular weight of 322.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[amino-(cyclopropylamino)methylidene]amino]methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 51131529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).