N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide

C20H26N4O — CID 110953088

IUPACN-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCc2ccccc2)cc1
InChIInChI=1S/C20H26N4O/c1-3-7-19(25)24-18-12-10-17(11-13-18)15-23-20(21-2)22-14-16-8-5-4-6-9-16/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyVHPFZBYOXFVDGE-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.29
Rot. Bonds7

About N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide

N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide (PubChem CID 110953088) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
PubChem CID110953088
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC NameN-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCc2ccccc2)cc1
InChIInChI=1S/C20H26N4O/c1-3-7-19(25)24-18-12-10-17(11-13-18)15-23-20(21-2)22-14-16-8-5-4-6-9-16/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyVHPFZBYOXFVDGE-UHFFFAOYSA-N
XLogP3.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.29
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-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111900851
N-[4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111259467
N-[4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111268119
N-[4-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111358438
N-[4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 109471205
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
N-[4-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111171394
N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109428467
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111277431
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
2-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110953235

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide (CID 110953088) is N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)NCc2ccccc2)cc1.
What is the InChIKey of N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide?
The InChIKey is VHPFZBYOXFVDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-7-19(25)24-18-12-10-17(11-13-18)15-23-20(21-2)22-14-16-8-5-4-6-9-16/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide?
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide has a molecular weight of 338.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 110953088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).