1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C25H40IN5O — CID 111762984

IUPAC1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCCC1=CCCCC1.I
InChIInChI=1S/C25H39N5O.HI/c1-2-27-25(28-14-13-20-8-4-3-5-9-20)29-17-21-10-6-11-22(16-21)18-30-15-7-12-23(19-30)24(26)31;/h6,8,10-11,16,23H,2-5,7,9,12-15,17-19H2,1H3,(H2,26,31)(H2,27,28,29);1H
InChIKeySHTPMPDFMDPVJW-UHFFFAOYSA-N
MW553.53 g/mol
LogP3.95
Rot. Bonds9

About 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111762984) has the molecular formula C25H40IN5O and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111762984
Molecular FormulaC25H40IN5O
Molecular Weight553.53 g/mol
Exact Mass553.23
IUPAC Name1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCCC1=CCCCC1.I
InChIInChI=1S/C25H39N5O.HI/c1-2-27-25(28-14-13-20-8-4-3-5-9-20)29-17-21-10-6-11-22(16-21)18-30-15-7-12-23(19-30)24(26)31;/h6,8,10-11,16,23H,2-5,7,9,12-15,17-19H2,1H3,(H2,26,31)(H2,27,28,29);1H
InChIKeySHTPMPDFMDPVJW-UHFFFAOYSA-N
XLogP3.95
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759483
1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758737
1-[[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 109430415
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780
1-[[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803832
N-[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111208590
1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111760775
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111208838
2-[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N-cyclopropylacetamide
CID 111208735

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111762984) is 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is SHTPMPDFMDPVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O.HI/c1-2-27-25(28-14-13-20-8-4-3-5-9-20)29-17-21-10-6-11-22(16-21)18-30-15-7-12-23(19-30)24(26)31;/h6,8,10-11,16,23H,2-5,7,9,12-15,17-19H2,1H3,(H2,26,31)(H2,27,28,29);1H.
What are the key properties of 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 553.53 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111762984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).