N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C19H29ClIN5O2 — CID 111928121

IUPACN-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H28ClN5O2.HI/c1-2-21-19(24-13-12-22-18(27)14-5-6-14)23-11-3-4-17(26)25-16-9-7-15(20)8-10-16;/h7-10,14H,2-6,11-13H2,1H3,(H,22,27)(H,25,26)(H2,21,23,24);1H
InChIKeyOLDRFWCWCHZBAJ-UHFFFAOYSA-N
MW521.83 g/mol
LogP2.76
Rot. Bonds10

About N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111928121) has the molecular formula C19H29ClIN5O2 and a molecular weight of 521.83 g/mol. Its IUPAC name is N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111928121
Molecular FormulaC19H29ClIN5O2
Molecular Weight521.83 g/mol
Exact Mass521.11
IUPAC NameN-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C19H28ClN5O2.HI/c1-2-21-19(24-13-12-22-18(27)14-5-6-14)23-11-3-4-17(26)25-16-9-7-15(20)8-10-16;/h7-10,14H,2-6,11-13H2,1H3,(H,22,27)(H,25,26)(H2,21,23,24);1H
InChIKeyOLDRFWCWCHZBAJ-UHFFFAOYSA-N
XLogP2.76
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.83
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
CID 110940639
N-(4-chlorophenyl)-4-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]butanamide
CID 111345345
ethyl 4-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327517
N-[2-[[N'-[2-(2,6-dichlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927507
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111882268
N-(4-chlorophenyl)-4-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]butanamide
CID 111699551
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111882269
N-[2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111197929
N-[2-[[N'-[2-(5-chlorothiophen-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927251
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
N-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927463

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111928121) is N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCCC(=O)Nc1ccc(Cl)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is OLDRFWCWCHZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5O2.HI/c1-2-21-19(24-13-12-22-18(27)14-5-6-14)23-11-3-4-17(26)25-16-9-7-15(20)8-10-16;/h7-10,14H,2-6,11-13H2,1H3,(H,22,27)(H,25,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 521.83 g/mol, XLogP of 2.76, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[4-(4-chloroanilino)-4-oxobutyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111928121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).