N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

C17H28ClIN4O — CID 110978944

IUPACN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCC(C)C.I
InChIInChI=1S/C17H27ClN4O.HI/c1-12(2)7-9-20-17(19-4)21-10-8-16(23)22-15-6-5-13(3)11-14(15)18;/h5-6,11-12H,7-10H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyYUTYOBLYLVLEFH-UHFFFAOYSA-N
MW466.80 g/mol
LogP3.81
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 110978944) has the molecular formula C17H28ClIN4O and a molecular weight of 466.80 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID110978944
Molecular FormulaC17H28ClIN4O
Molecular Weight466.80 g/mol
Exact Mass466.10
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCC(C)C.I
InChIInChI=1S/C17H27ClN4O.HI/c1-12(2)7-9-20-17(19-4)21-10-8-16(23)22-15-6-5-13(3)11-14(15)18;/h5-6,11-12H,7-10H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyYUTYOBLYLVLEFH-UHFFFAOYSA-N
XLogP3.81
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide
CID 111002393
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111170654
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111931109
N-(2-chloro-4-methylphenyl)-3-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111853483
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111191977
N-(2-chloro-4-methylphenyl)-3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111395792
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111556663
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111689239
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111408656
ethyl N-[3-(2-chloro-4-methylanilino)-3-oxopropyl]carbamate
CID 47064936

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 110978944) is N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1ccc(C)cc1Cl)NCCC(C)C.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is YUTYOBLYLVLEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O.HI/c1-12(2)7-9-20-17(19-4)21-10-8-16(23)22-15-6-5-13(3)11-14(15)18;/h5-6,11-12H,7-10H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 466.80 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 110978944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).