N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide

C24H34N4O2 — CID 111690476

IUPACN-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C24H34N4O2/c1-24(2,3)30-21-14-10-9-13-20(21)17-27-23(25-4)26-16-15-22(29)28(5)18-19-11-7-6-8-12-19/h6-14H,15-18H2,1-5H3,(H2,25,26,27)
InChIKeyGRTCIFGVMIEMJX-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.58
Rot. Bonds8

About N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide

N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111690476) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111690476
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC NameN-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C24H34N4O2/c1-24(2,3)30-21-14-10-9-13-20(21)17-27-23(25-4)26-16-15-22(29)28(5)18-19-11-7-6-8-12-19/h6-14H,15-18H2,1-5H3,(H2,25,26,27)
InChIKeyGRTCIFGVMIEMJX-UHFFFAOYSA-N
XLogP3.58
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111266055
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111266054
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703
N-benzyl-N-methyl-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267971
N-benzyl-N-methyl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969789
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-cyclohexyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111690332
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide (CID 111690476) is N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is GRTCIFGVMIEMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-24(2,3)30-21-14-10-9-13-20(21)17-27-23(25-4)26-16-15-22(29)28(5)18-19-11-7-6-8-12-19/h6-14H,15-18H2,1-5H3,(H2,25,26,27).
What are the key properties of N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide?
N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 410.56 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111690476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).