3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

C16H26ClIN4O — CID 110944509

IUPAC3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C16H25ClN4O.HI/c1-5-11(2)20-16(18-4)19-10-9-15(22)21-14-8-6-7-13(17)12(14)3;/h6-8,11H,5,9-10H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyGIOUGZOJLURVBZ-UHFFFAOYSA-N
MW452.77 g/mol
LogP3.56
Rot. Bonds6

About 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide

3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (PubChem CID 110944509) has the molecular formula C16H26ClIN4O and a molecular weight of 452.77 g/mol. Its IUPAC name is 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
PubChem CID110944509
Molecular FormulaC16H26ClIN4O
Molecular Weight452.77 g/mol
Exact Mass452.08
IUPAC Name3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCC(=O)Nc1cccc(Cl)c1C.I
InChIInChI=1S/C16H25ClN4O.HI/c1-5-11(2)20-16(18-4)19-10-9-15(22)21-14-8-6-7-13(17)12(14)3;/h6-8,11H,5,9-10H2,1-4H3,(H,21,22)(H2,18,19,20);1H
InChIKeyGIOUGZOJLURVBZ-UHFFFAOYSA-N
XLogP3.56
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.77
LogP ≤ 53.56
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

N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111237412
N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
CID 110927766
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanamide
CID 111179142
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111259846
tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111683269
2-amino-N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119762097
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969313
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111940258
N-(3-chloro-2-methylphenyl)-3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111262642
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413

Frequently Asked Questions

What is the IUPAC name of 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The IUPAC name of 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide (CID 110944509) is 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide.
What is the SMILES notation for 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The canonical SMILES for 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is CCC(C)N/C(=N\C)NCCC(=O)Nc1cccc(Cl)c1C.I.
What is the InChIKey of 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
The InChIKey is GIOUGZOJLURVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O.HI/c1-5-11(2)20-16(18-4)19-10-9-15(22)21-14-8-6-7-13(17)12(14)3;/h6-8,11H,5,9-10H2,1-4H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide?
3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide has a molecular weight of 452.77 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide is sourced from PubChem (CID 110944509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).