N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide

C14H22N4O — CID 111125420

IUPACN-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NC(C)C
InChIInChI=1S/C14H22N4O/c1-10(2)18-14(16-4)17-9-11-5-7-12(8-6-11)13(19)15-3/h5-8,10H,9H2,1-4H3,(H,15,19)(H2,16,17,18)
InChIKeyVROVSSIJEYMYQY-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.12
Rot. Bonds4

About N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide

N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide (PubChem CID 111125420) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
PubChem CID111125420
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC NameN-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NC(C)C
InChIInChI=1S/C14H22N4O/c1-10(2)18-14(16-4)17-9-11-5-7-12(8-6-11)13(19)15-3/h5-8,10H,9H2,1-4H3,(H,15,19)(H2,16,17,18)
InChIKeyVROVSSIJEYMYQY-UHFFFAOYSA-N
XLogP1.12
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.12
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

N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
N-methyl-4-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111172144
N-methyl-4-[[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]methyl]benzamide
CID 111204588
4-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111357165
1-[(4-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125183
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
4-[[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111691529
4-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110973133
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127340
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
CID 111000287

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide (CID 111125420) is N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NC(C)C.
What is the InChIKey of N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide?
The InChIKey is VROVSSIJEYMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-10(2)18-14(16-4)17-9-11-5-7-12(8-6-11)13(19)15-3/h5-8,10H,9H2,1-4H3,(H,15,19)(H2,16,17,18).
What are the key properties of N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide?
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide has a molecular weight of 262.36 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide is sourced from PubChem (CID 111125420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).