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

C20H26N4O — CID 111359969

IUPACN-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2C)c1
InChIInChI=1S/C20H26N4O/c1-4-22-19(25)17-11-7-9-16(12-17)13-23-20(21-3)24-14-18-10-6-5-8-15(18)2/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyWUTXNGMQINEUDU-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.61
Rot. Bonds6

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

N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111359969) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111359969
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC NameN-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2C)c1
InChIInChI=1S/C20H26N4O/c1-4-22-19(25)17-11-7-9-16(12-17)13-23-20(21-3)24-14-18-10-6-5-8-15(18)2/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyWUTXNGMQINEUDU-UHFFFAOYSA-N
XLogP2.61
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.61
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

3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111882314
N-ethyl-3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374839
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111576502
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
N-tert-butyl-3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111635996

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111359969) is N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2C)c1.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is WUTXNGMQINEUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-4-22-19(25)17-11-7-9-16(12-17)13-23-20(21-3)24-14-18-10-6-5-8-15(18)2/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 338.46 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111359969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).