N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide

C17H27ClN4O — CID 111179142

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)C)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H27ClN4O/c1-5-19-17(21-11-12(2)3)20-10-9-16(23)22-15-8-6-7-14(18)13(15)4/h6-8,12H,5,9-11H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyLFSJOZPKNJGZSG-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.19
Rot. Bonds7

About N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide (PubChem CID 111179142) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
PubChem CID111179142
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
SMILESCCN/C(=N\CC(C)C)NCCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C17H27ClN4O/c1-5-19-17(21-11-12(2)3)20-10-9-16(23)22-15-8-6-7-14(18)13(15)4/h6-8,12H,5,9-11H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyLFSJOZPKNJGZSG-UHFFFAOYSA-N
XLogP3.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.19
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

3-[(N'-butyl-N-ethylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide
CID 111150515
N-(3-chloro-2-methylphenyl)-3-[[N'-(2-methylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111092417
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'-(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
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111523953
tert-butyl N-[3-[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886470
3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
CID 110944509
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propanamide
CID 136921937
1-[[[[[3-(3-chloro-2-methylanilino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572299
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 N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide (CID 111179142) is N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide is CCN/C(=N\CC(C)C)NCCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide?
The InChIKey is LFSJOZPKNJGZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-5-19-17(21-11-12(2)3)20-10-9-16(23)22-15-8-6-7-14(18)13(15)4/h6-8,12H,5,9-11H2,1-4H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide has a molecular weight of 338.88 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111179142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).