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

C21H28ClIN4O2 — CID 111217566

IUPACN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCC(=O)Nc1ccc(C)cc1Cl.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-4-23-21(25-14-16-7-5-6-8-19(16)28-3)24-12-11-20(27)26-18-10-9-15(2)13-17(18)22;/h5-10,13H,4,11-12,14H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyDOODOXFSWGDKSE-UHFFFAOYSA-N
MW530.84 g/mol
LogP4.36
Rot. Bonds8

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

N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111217566) has the molecular formula C21H28ClIN4O2 and a molecular weight of 530.84 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111217566
Molecular FormulaC21H28ClIN4O2
Molecular Weight530.84 g/mol
Exact Mass530.09
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCC(=O)Nc1ccc(C)cc1Cl.I
InChIInChI=1S/C21H27ClN4O2.HI/c1-4-23-21(25-14-16-7-5-6-8-19(16)28-3)24-12-11-20(27)26-18-10-9-15(2)13-17(18)22;/h5-10,13H,4,11-12,14H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyDOODOXFSWGDKSE-UHFFFAOYSA-N
XLogP4.36
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.84
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;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

3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide
CID 110954382
N-(2-chloro-4-methylphenyl)-3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide
CID 111903031
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 111259601
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111898929
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111665109
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propanamide
CID 111552268
3-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111593319
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111651065
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111175316
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111556663
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111217566) is N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCC(=O)Nc1ccc(C)cc1Cl.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is DOODOXFSWGDKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.HI/c1-4-23-21(25-14-16-7-5-6-8-19(16)28-3)24-12-11-20(27)26-18-10-9-15(2)13-17(18)22;/h5-10,13H,4,11-12,14H2,1-3H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 530.84 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111217566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).