N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C17H28N4O2 — CID 111236635

IUPACN-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)NC(C)COC
InChIInChI=1S/C17H28N4O2/c1-14(13-23-4)20-17(18-2)19-11-10-16(22)21(3)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyYJPXHMAJBYYPLK-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.24
Rot. Bonds8

About N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111236635) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111236635
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)NC(C)COC
InChIInChI=1S/C17H28N4O2/c1-14(13-23-4)20-17(18-2)19-11-10-16(22)21(3)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyYJPXHMAJBYYPLK-UHFFFAOYSA-N
XLogP1.24
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.24
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-N-methyl-3-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]propanamide
CID 110949232
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
CID 111676950
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111266055
N-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111235125
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111235445
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111266054

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111236635) is N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is C/N=C(/NCCC(=O)N(C)Cc1ccccc1)NC(C)COC.
What is the InChIKey of N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is YJPXHMAJBYYPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-14(13-23-4)20-17(18-2)19-11-10-16(22)21(3)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H2,18,19,20).
What are the key properties of N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111236635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).