2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

C14H20ClIN4O — CID 110981620

IUPAC2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESC=CCN/C(=N\C)NCCNC(=O)c1ccccc1Cl.I
InChIInChI=1S/C14H19ClN4O.HI/c1-3-8-18-14(16-2)19-10-9-17-13(20)11-6-4-5-7-12(11)15;/h3-7H,1,8-10H2,2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyNVLKGDYCSUJWBU-UHFFFAOYSA-N
MW422.70 g/mol
LogP2.04
Rot. Bonds6

About 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (PubChem CID 110981620) has the molecular formula C14H20ClIN4O and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
PubChem CID110981620
Molecular FormulaC14H20ClIN4O
Molecular Weight422.70 g/mol
Exact Mass422.04
IUPAC Name2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
SMILESC=CCN/C(=N\C)NCCNC(=O)c1ccccc1Cl.I
InChIInChI=1S/C14H19ClN4O.HI/c1-3-8-18-14(16-2)19-10-9-17-13(20)11-6-4-5-7-12(11)15;/h3-7H,1,8-10H2,2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyNVLKGDYCSUJWBU-UHFFFAOYSA-N
XLogP2.04
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.70
LogP ≤ 52.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111005736
2-chloro-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111652197
2-chloro-N-[2-[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 109497231
2-chloro-N-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110934653
2-chloro-N-[2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111342219
2-chloro-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111259667
2-chloro-N-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111417417
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
2-chloro-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111295818
2-chloro-N-[2-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110949128
2-chloro-N-[2-[[N-[2-(4-methoxyphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111409987
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide (CID 110981620) is 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is C=CCN/C(=N\C)NCCNC(=O)c1ccccc1Cl.I.
What is the InChIKey of 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
The InChIKey is NVLKGDYCSUJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O.HI/c1-3-8-18-14(16-2)19-10-9-17-13(20)11-6-4-5-7-12(11)15;/h3-7H,1,8-10H2,2H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide has a molecular weight of 422.70 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 110981620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).