N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

C20H25FN4O — CID 111228799

IUPACN-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c1-22-20(23-13-11-16-7-9-18(21)10-8-16)24-14-12-19(26)25-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyACLHHNWGGMHKKS-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.24
Rot. Bonds8

About N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide

N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111228799) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111228799
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC NameN-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)NCc1ccccc1)NCCc1ccc(F)cc1
InChIInChI=1S/C20H25FN4O/c1-22-20(23-13-11-16-7-9-18(21)10-8-16)24-14-12-19(26)25-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,25,26)(H2,22,23,24)
InChIKeyACLHHNWGGMHKKS-UHFFFAOYSA-N
XLogP2.24
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.24
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

2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111135561
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
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N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
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N-benzyl-3-[[N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111972457
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
3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-benzyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetamide
CID 111295693
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329
N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide (CID 111228799) is N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)NCc1ccccc1)NCCc1ccc(F)cc1.
What is the InChIKey of N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is ACLHHNWGGMHKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-22-20(23-13-11-16-7-9-18(21)10-8-16)24-14-12-19(26)25-15-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide?
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 356.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111228799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).