3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide

C17H27ClN4O — CID 111150515

IUPAC3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCCCC/N=C(\NCC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H27ClN4O/c1-4-6-11-20-17(19-5-2)21-12-10-16(23)22-15-9-7-8-14(18)13(15)3/h7-9H,4-6,10-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyPSBROQBDAMZPJZ-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.33
Rot. Bonds8

About 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 111150515) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID111150515
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCCCC/N=C(\NCC)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H27ClN4O/c1-4-6-11-20-17(19-5-2)21-12-10-16(23)22-15-9-7-8-14(18)13(15)3/h7-9H,4-6,10-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyPSBROQBDAMZPJZ-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111224621
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111405651
tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886470
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111608519
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111648535
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953
N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
CID 110988564
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111535072

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide (CID 111150515) is 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide is CCCC/N=C(\NCC)NCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is PSBROQBDAMZPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-4-6-11-20-17(19-5-2)21-12-10-16(23)22-15-9-7-8-14(18)13(15)3/h7-9H,4-6,10-12H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide?
3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 338.88 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 111150515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).