N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C20H34IN5O — CID 111927463

IUPACN-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-4-21-20(24-15-14-22-19(26)17-9-10-17)23-13-5-6-16-7-11-18(12-8-16)25(2)3;/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyNVSHVNQNHSXUEJ-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.38
Rot. Bonds10

About N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927463) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111927463
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC NameN-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(N(C)C)cc1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-4-21-20(24-15-14-22-19(26)17-9-10-17)23-13-5-6-16-7-11-18(12-8-16)25(2)3;/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H
InChIKeyNVSHVNQNHSXUEJ-UHFFFAOYSA-N
XLogP2.38
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926996
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925979
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126426
N-[2-[[N-ethyl-N'-[3-(N-ethylanilino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111390111
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192511
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-[2-[[N-ethyl-N'-[3-(4-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928149
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328392

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927463) is N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCCc1ccc(N(C)C)cc1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is NVSHVNQNHSXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-4-21-20(24-15-14-22-19(26)17-9-10-17)23-13-5-6-16-7-11-18(12-8-16)25(2)3;/h7-8,11-12,17H,4-6,9-10,13-15H2,1-3H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).