N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide

C15H22N4O — CID 111634033

IUPACN-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC=C(C)C/N=C(\N)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C15H22N4O/c1-11(2)10-19-15(16)18-8-7-12-5-4-6-13(9-12)14(20)17-3/h4-6,9H,1,7-8,10H2,2-3H3,(H,17,20)(H3,16,18,19)
InChIKeyLKINPWGQUORRKN-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.07
Rot. Bonds6

About N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111634033) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID111634033
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
SMILESC=C(C)C/N=C(\N)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C15H22N4O/c1-11(2)10-19-15(16)18-8-7-12-5-4-6-13(9-12)14(20)17-3/h4-6,9H,1,7-8,10H2,2-3H3,(H,17,20)(H3,16,18,19)
InChIKeyLKINPWGQUORRKN-UHFFFAOYSA-N
XLogP1.07
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.07
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111817647
3-[[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111058808
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
N-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042845
3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111071113
2-[[amino-(2-methylprop-2-enylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090997
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119331909
N-[2-[3-(methylcarbamoyl)phenyl]ethyl]morpholine-2-carboxamide
CID 119798226
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide (CID 111634033) is N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide is C=C(C)C/N=C(\N)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is LKINPWGQUORRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-11(2)10-19-15(16)18-8-7-12-5-4-6-13(9-12)14(20)17-3/h4-6,9H,1,7-8,10H2,2-3H3,(H,17,20)(H3,16,18,19).
What are the key properties of N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 274.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111634033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).