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

C21H34IN5O — CID 111758737

IUPAC1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)N1CCCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-2-23-21(26-11-3-4-12-26)24-14-17-7-5-8-18(13-17)15-25-10-6-9-19(16-25)20(22)27;/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3,(H2,22,27)(H,23,24);1H
InChIKeyFLKRPBLDKULBFT-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.56
Rot. Bonds6

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

1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111758737) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111758737
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)N1CCCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-2-23-21(26-11-3-4-12-26)24-14-17-7-5-8-18(13-17)15-25-10-6-9-19(16-25)20(22)27;/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3,(H2,22,27)(H,23,24);1H
InChIKeyFLKRPBLDKULBFT-UHFFFAOYSA-N
XLogP2.56
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-[[3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803832
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-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803780
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803805
1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803820
1-[[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803789
1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111762984
3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]benzamide
CID 110955462
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-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803814

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111758737) is 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCCC(C(N)=O)C2)c1)N1CCCC1.I.
What is the InChIKey of 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is FLKRPBLDKULBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-2-23-21(26-11-3-4-12-26)24-14-17-7-5-8-18(13-17)15-25-10-6-9-19(16-25)20(22)27;/h5,7-8,13,19H,2-4,6,9-12,14-16H2,1H3,(H2,22,27)(H,23,24);1H.
What are the key properties of 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111758737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).