4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C14H22ClIN4O — CID 111042953

IUPAC4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCC(C)C/N=C(\N)NCCNC(=O)c1ccc(Cl)cc1.I
InChIInChI=1S/C14H21ClN4O.HI/c1-10(2)9-19-14(16)18-8-7-17-13(20)11-3-5-12(15)6-4-11;/h3-6,10H,7-9H2,1-2H3,(H,17,20)(H3,16,18,19);1H
InChIKeyMJKPWDIHWDSYPL-UHFFFAOYSA-N
MW424.71 g/mol
LogP2.25
Rot. Bonds6

About 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111042953) has the molecular formula C14H22ClIN4O and a molecular weight of 424.71 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111042953
Molecular FormulaC14H22ClIN4O
Molecular Weight424.71 g/mol
Exact Mass424.05
IUPAC Name4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCC(C)C/N=C(\N)NCCNC(=O)c1ccc(Cl)cc1.I
InChIInChI=1S/C14H21ClN4O.HI/c1-10(2)9-19-14(16)18-8-7-17-13(20)11-3-5-12(15)6-4-11;/h3-6,10H,7-9H2,1-2H3,(H,17,20)(H3,16,18,19);1H
InChIKeyMJKPWDIHWDSYPL-UHFFFAOYSA-N
XLogP2.25
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.71
LogP ≤ 52.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111043273
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
4-chloro-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111124785
2-[(4-chlorobenzoyl)amino]ethylcarbamic acid
CID 19741762
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
4-chloro-N-[3-[[(2R)-5-methylhexan-2-yl]amino]-3-oxopropyl]benzamide
CID 26519163
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
4-[(4-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 80538177
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
N-[2-[[amino-(4-ethylanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042970
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
4-chloro-N-(2-methoxyethyl)benzamide
CID 3457742

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111042953) is 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CC(C)C/N=C(\N)NCCNC(=O)c1ccc(Cl)cc1.I.
What is the InChIKey of 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is MJKPWDIHWDSYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O.HI/c1-10(2)9-19-14(16)18-8-7-17-13(20)11-3-5-12(15)6-4-11;/h3-6,10H,7-9H2,1-2H3,(H,17,20)(H3,16,18,19);1H.
What are the key properties of 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 424.71 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111042953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).