N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide

C16H26N4O — CID 110965696

IUPACN-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NC(C)(C)C
InChIInChI=1S/C16H26N4O/c1-16(2,3)20-15(17-4)18-11-10-14(21)19-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,21)(H2,17,18,20)
InChIKeyWJTRIRVLDZCKCH-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.66
Rot. Bonds5

About N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide

N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide (PubChem CID 110965696) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
PubChem CID110965696
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC NameN-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NC(C)(C)C
InChIInChI=1S/C16H26N4O/c1-16(2,3)20-15(17-4)18-11-10-14(21)19-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,21)(H2,17,18,20)
InChIKeyWJTRIRVLDZCKCH-UHFFFAOYSA-N
XLogP1.66
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.66
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-benzyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110965255
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
3-[(N-benzyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110954723
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide?
The IUPAC name of N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide (CID 110965696) is N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide.
What is the SMILES notation for N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide?
The canonical SMILES for N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide is C/N=C(/NCCC(=O)NCc1ccccc1)NC(C)(C)C.
What is the InChIKey of N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide?
The InChIKey is WJTRIRVLDZCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-16(2,3)20-15(17-4)18-11-10-14(21)19-12-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,19,21)(H2,17,18,20).
What are the key properties of N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide?
N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide has a molecular weight of 290.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide is sourced from PubChem (CID 110965696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).