N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide

C21H28N4O — CID 111900851

IUPACN-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCc2cccc(C)c2)cc1
InChIInChI=1S/C21H28N4O/c1-4-6-20(26)25-19-11-9-17(10-12-19)14-23-21(22-3)24-15-18-8-5-7-16(2)13-18/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyJPUNPDWAUMKZEN-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.60
Rot. Bonds7

About N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111900851) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111900851
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCc2cccc(C)c2)cc1
InChIInChI=1S/C21H28N4O/c1-4-6-20(26)25-19-11-9-17(10-12-19)14-23-21(22-3)24-15-18-8-5-7-16(2)13-18/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyJPUNPDWAUMKZEN-UHFFFAOYSA-N
XLogP3.60
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.60
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-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
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-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111876256
N-[4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111259467
N-[4-[[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109428467
2-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111900589
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111277431
N-[4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 109471205

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide (CID 111900851) is N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)NCc2cccc(C)c2)cc1.
What is the InChIKey of N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is JPUNPDWAUMKZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-6-20(26)25-19-11-9-17(10-12-19)14-23-21(22-3)24-15-18-8-5-7-16(2)13-18/h5,7-13H,4,6,14-15H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 352.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111900851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).