1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C24H41IN6O — CID 111318855

IUPAC1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C24H40N6O.HI/c1-4-25-24(27-21-11-14-28(15-12-21)20(2)3)26-13-10-23(31)30-18-16-29(17-19-30)22-8-6-5-7-9-22;/h5-9,20-21H,4,10-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyBVQNVYHNCLCSPE-UHFFFAOYSA-N
MW556.54 g/mol
LogP2.77
Rot. Bonds7

About 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111318855) has the molecular formula C24H41IN6O and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111318855
Molecular FormulaC24H41IN6O
Molecular Weight556.54 g/mol
Exact Mass556.24
IUPAC Name1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C24H40N6O.HI/c1-4-25-24(27-21-11-14-28(15-12-21)20(2)3)26-13-10-23(31)30-18-16-29(17-19-30)22-8-6-5-7-9-22;/h5-9,20-21H,4,10-19H2,1-3H3,(H2,25,26,27);1H
InChIKeyBVQNVYHNCLCSPE-UHFFFAOYSA-N
XLogP2.77
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316616
1-ethyl-2-[3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318459
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319159
1-ethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018122
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925713
1-ethyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530488
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
N-ethyl-4-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111211833
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111318855) is 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccc2)CC1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is BVQNVYHNCLCSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O.HI/c1-4-25-24(27-21-11-14-28(15-12-21)20(2)3)26-13-10-23(31)30-18-16-29(17-19-30)22-8-6-5-7-9-22;/h5-9,20-21H,4,10-19H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111318855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).