N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C24H41IN6O — CID 111928231

IUPACN-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(Cc2ccccc2)CC1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C24H40N6O.HI/c1-2-25-24(28-14-13-26-23(31)22-10-11-22)27-12-6-7-15-29-16-18-30(19-17-29)20-21-8-4-3-5-9-21;/h3-5,8-9,22H,2,6-7,10-20H2,1H3,(H,26,31)(H2,25,27,28);1H
InChIKeyGNDSHAYQWWKRMJ-UHFFFAOYSA-N
MW556.54 g/mol
LogP2.28
Rot. Bonds12

About N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111928231) has the molecular formula C24H41IN6O and a molecular weight of 556.54 g/mol. Its IUPAC name is N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111928231
Molecular FormulaC24H41IN6O
Molecular Weight556.54 g/mol
Exact Mass556.24
IUPAC NameN-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CCCCN1CCN(Cc2ccccc2)CC1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C24H40N6O.HI/c1-2-25-24(28-14-13-26-23(31)22-10-11-22)27-12-6-7-15-29-16-18-30(19-17-29)20-21-8-4-3-5-9-21;/h3-5,8-9,22H,2,6-7,10-20H2,1H3,(H,26,31)(H2,25,27,28);1H
InChIKeyGNDSHAYQWWKRMJ-UHFFFAOYSA-N
XLogP2.28
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942216
N-[2-[[N-ethyl-N'-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927427
N-[2-[[N-ethyl-N'-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111387215
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111870678
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3-diethylguanidine;hydrobromide
CID 51127623
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344133
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921735
N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926996
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406856
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111928231) is N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CCCCN1CCN(Cc2ccccc2)CC1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is GNDSHAYQWWKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O.HI/c1-2-25-24(28-14-13-26-23(31)22-10-11-22)27-12-6-7-15-29-16-18-30(19-17-29)20-21-8-4-3-5-9-21;/h3-5,8-9,22H,2,6-7,10-20H2,1H3,(H,26,31)(H2,25,27,28);1H.
What are the key properties of N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 2.28, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111928231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).