3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

C17H26Cl2N4O — CID 111720307

IUPAC3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(/NCCCc1ccc(Cl)cc1Cl)NCCC(=O)NC(C)C
InChIInChI=1S/C17H26Cl2N4O/c1-12(2)23-16(24)8-10-22-17(20-3)21-9-4-5-13-6-7-14(18)11-15(13)19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyLUYUDXXHFDBUIU-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.01
Rot. Bonds8

About 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111720307) has the molecular formula C17H26Cl2N4O and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111720307
Molecular FormulaC17H26Cl2N4O
Molecular Weight373.33 g/mol
Exact Mass372.15
IUPAC Name3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(/NCCCc1ccc(Cl)cc1Cl)NCCC(=O)NC(C)C
InChIInChI=1S/C17H26Cl2N4O/c1-12(2)23-16(24)8-10-22-17(20-3)21-9-4-5-13-6-7-14(18)11-15(13)19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24)(H2,20,21,22)
InChIKeyLUYUDXXHFDBUIU-UHFFFAOYSA-N
XLogP3.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.01
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'}

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Related Compounds

methyl 5-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111720533
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
methyl 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111720254
3-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111131247
N-[2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111720369
1-[3-(2,4-dichlorophenyl)propyl]-3-(1-hydroxypropan-2-yl)urea
CID 111566614
2-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111720464
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
4-[[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111720553
methyl 3-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111197790
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111720430

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111720307) is 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is C/N=C(/NCCCc1ccc(Cl)cc1Cl)NCCC(=O)NC(C)C.
What is the InChIKey of 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is LUYUDXXHFDBUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O/c1-12(2)23-16(24)8-10-22-17(20-3)21-9-4-5-13-6-7-14(18)11-15(13)19/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,23,24)(H2,20,21,22).
What are the key properties of 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 373.33 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[3-(2,4-dichlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111720307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).