N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide

C22H30N4O — CID 111622362

IUPACN-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N4O/c1-5-24-21(27)20-12-8-18(9-13-20)15-26-22(23-4)25-14-17(3)19-10-6-16(2)7-11-19/h6-13,17H,5,14-15H2,1-4H3,(H,24,27)(H2,23,25,26)
InChIKeyIJWGFXGVQRXCNH-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.21
Rot. Bonds7

About N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide

N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111622362) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111622362
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N4O/c1-5-24-21(27)20-12-8-18(9-13-20)15-26-22(23-4)25-14-17(3)19-10-6-16(2)7-11-19/h6-13,17H,5,14-15H2,1-4H3,(H,24,27)(H2,23,25,26)
InChIKeyIJWGFXGVQRXCNH-UHFFFAOYSA-N
XLogP3.21
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.21
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-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111243370
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-methyl-3-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111621753
N-[4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111621798
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111660196
N-ethyl-4-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111710931
4-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111937041
4-[[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873899
2-methyl-1-[2-(4-methylphenyl)propyl]-3-propylguanidine
CID 111622010
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-ethyl-4-[[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111679706
N-butyl-4-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111179509

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide (CID 111622362) is N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1ccc(CN/C(=N/C)NCC(C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is IJWGFXGVQRXCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-5-24-21(27)20-12-8-18(9-13-20)15-26-22(23-4)25-14-17(3)19-10-6-16(2)7-11-19/h6-13,17H,5,14-15H2,1-4H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide?
N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 366.51 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111622362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).