N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide

C17H27ClN4O — CID 111174751

IUPACN-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(=O)NC(C)CC
InChIInChI=1S/C17H27ClN4O/c1-4-13(3)22-16(23)10-11-20-17(19-5-2)21-12-14-8-6-7-9-15(14)18/h6-9,13H,4-5,10-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyIBVWBDGFHCNHNQ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.70
Rot. Bonds8

About N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide (PubChem CID 111174751) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
PubChem CID111174751
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC NameN-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCC(=O)NC(C)CC
InChIInChI=1S/C17H27ClN4O/c1-4-13(3)22-16(23)10-11-20-17(19-5-2)21-12-14-8-6-7-9-15(14)18/h6-9,13H,4-5,10-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyIBVWBDGFHCNHNQ-UHFFFAOYSA-N
XLogP2.70
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.70
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-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085
N-butan-2-yl-3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111848081
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
N-butan-2-yl-3-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111876043
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111175316
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
N-butan-2-yl-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179527
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide (CID 111174751) is N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide is CCN/C(=N\Cc1ccccc1Cl)NCCC(=O)NC(C)CC.
What is the InChIKey of N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
The InChIKey is IBVWBDGFHCNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-4-13(3)22-16(23)10-11-20-17(19-5-2)21-12-14-8-6-7-9-15(14)18/h6-9,13H,4-5,10-12H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide has a molecular weight of 338.88 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111174751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).