(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide

C12H16ClN3O — CID 143053410

IUPAC(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide
SMILESC/C(C(=O)Nc1ccc(C)cc1)=C(/Cl)N(C)N
InChIInChI=1S/C12H16ClN3O/c1-8-4-6-10(7-5-8)15-12(17)9(2)11(13)16(3)14/h4-7H,14H2,1-3H3,(H,15,17)/b11-9+
InChIKeyRNWJSLBUXUANEW-PKNBQFBNSA-N
MW253.73 g/mol
LogP2.21
Rot. Bonds3

About (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide

(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide (PubChem CID 143053410) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide
PubChem CID143053410
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide
SMILESC/C(C(=O)Nc1ccc(C)cc1)=C(/Cl)N(C)N
InChIInChI=1S/C12H16ClN3O/c1-8-4-6-10(7-5-8)15-12(17)9(2)11(13)16(3)14/h4-7H,14H2,1-3H3,(H,15,17)/b11-9+
InChIKeyRNWJSLBUXUANEW-PKNBQFBNSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-(4-methylphenyl)acetamide
CID 7684
amino N-(4-methylphenyl)carbamate
CID 22737872
4-methyl-N-(4-methylphenyl)-2-oxopent-3-enamide
CID 53349566
2-methyl-N-(4-methylphenyl)-3-sulfanylprop-2-enamide
CID 88971335
N-(4-methylphenyl)-N'-(2-methylpropoxy)oxamide
CID 113304269
2-[methyl-[2-(4-methylanilino)-2-oxoacetyl]amino]propanoic acid
CID 62626914
(E)-2-chloro-3-methyl-N,N'-diphenylbut-2-enediamide
CID 88680256
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
N-cyano-N'-(4-methylphenyl)oxamide
CID 79195305
N-(2-aminoethyl)-N'-(4-methylphenyl)oxamide
CID 43315800
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide (CID 143053410) is (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide is C/C(C(=O)Nc1ccc(C)cc1)=C(/Cl)N(C)N.
What is the InChIKey of (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is RNWJSLBUXUANEW-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-8-4-6-10(7-5-8)15-12(17)9(2)11(13)16(3)14/h4-7H,14H2,1-3H3,(H,15,17)/b11-9+.
What are the key properties of (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide?
(Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 253.73 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[amino(methyl)amino]-3-chloro-2-methyl-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 143053410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).