1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

C25H36IN5O — CID 111803780

IUPAC1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1.I
InChIInChI=1S/C25H35N5O.HI/c1-3-20-10-6-11-21(4-2)23(20)29-25(27)28-15-18-8-5-9-19(14-18)16-30-13-7-12-22(17-30)24(26)31;/h5-6,8-11,14,22H,3-4,7,12-13,15-17H2,1-2H3,(H2,26,31)(H3,27,28,29);1H
InChIKeyOVALRJMRJQYYDD-UHFFFAOYSA-N
MW549.50 g/mol
LogP4.05
Rot. Bonds8

About 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide

1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111803780) has the molecular formula C25H36IN5O and a molecular weight of 549.50 g/mol. Its IUPAC name is 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111803780
Molecular FormulaC25H36IN5O
Molecular Weight549.50 g/mol
Exact Mass549.20
IUPAC Name1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1.I
InChIInChI=1S/C25H35N5O.HI/c1-3-20-10-6-11-21(4-2)23(20)29-25(27)28-15-18-8-5-9-19(14-18)16-30-13-7-12-22(17-30)24(26)31;/h5-6,8-11,14,22H,3-4,7,12-13,15-17H2,1-2H3,(H2,26,31)(H3,27,28,29);1H
InChIKeyOVALRJMRJQYYDD-UHFFFAOYSA-N
XLogP4.05
TPSA96.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 54.05
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'}

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Related Compounds

1-[[3-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803814
1-[[3-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758737
1-[[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803805
1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803813
1-[[3-[[[(cyclopropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759482
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
CID 111759483
1-[[3-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803789
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
1-[[3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111803820
1-[[3-[[(4-ethylphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125867
1-[[3-[[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111762984

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide (CID 111803780) is 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/Cc1cccc(CN2CCCC(C(N)=O)C2)c1.I.
What is the InChIKey of 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is OVALRJMRJQYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O.HI/c1-3-20-10-6-11-21(4-2)23(20)29-25(27)28-15-18-8-5-9-19(14-18)16-30-13-7-12-22(17-30)24(26)31;/h5-6,8-11,14,22H,3-4,7,12-13,15-17H2,1-2H3,(H2,26,31)(H3,27,28,29);1H.
What are the key properties of 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide?
1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[amino-(2,6-diethylanilino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111803780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).