N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide

C17H25Cl2IN4O — CID 111197683

IUPACN-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C17H24Cl2N4O.HI/c1-2-20-17(21-9-3-4-16(24)23-14-7-8-14)22-11-12-5-6-13(18)10-15(12)19;/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyPKZFTHCSSYSYQR-UHFFFAOYSA-N
MW499.22 g/mol
LogP3.73
Rot. Bonds8

About N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111197683) has the molecular formula C17H25Cl2IN4O and a molecular weight of 499.22 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111197683
Molecular FormulaC17H25Cl2IN4O
Molecular Weight499.22 g/mol
Exact Mass498.05
IUPAC NameN-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCC(=O)NC1CC1.I
InChIInChI=1S/C17H24Cl2N4O.HI/c1-2-20-17(21-9-3-4-16(24)23-14-7-8-14)22-11-12-5-6-13(18)10-15(12)19;/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,23,24)(H2,20,21,22);1H
InChIKeyPKZFTHCSSYSYQR-UHFFFAOYSA-N
XLogP3.73
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.22
LogP ≤ 53.73
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

N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
3-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111197863
3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylpropanamide;hydroiodide
CID 111174586
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667677
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111376381
N-cyclopropyl-4-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111948068
N-cyclopropyl-3-[(2,4-dichlorophenyl)methylamino]propanamide
CID 78978000
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111604471
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[(2,4-dichlorophenyl)methyl]-3-ethylguanidine
CID 111198108

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide (CID 111197683) is N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCCCC(=O)NC1CC1.I.
What is the InChIKey of N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is PKZFTHCSSYSYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N4O.HI/c1-2-20-17(21-9-3-4-16(24)23-14-7-8-14)22-11-12-5-6-13(18)10-15(12)19;/h5-6,10,14H,2-4,7-9,11H2,1H3,(H,23,24)(H2,20,21,22);1H.
What are the key properties of N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 499.22 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111197683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).