1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C25H36N6O — CID 111659805

IUPAC1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C25H36N6O/c1-4-27-25(29-15-19(3)20-9-5-8-18(2)14-20)30-16-21-10-6-12-28-24(21)31-13-7-11-22(17-31)23(26)32/h5-6,8-10,12,14,19,22H,4,7,11,13,15-17H2,1-3H3,(H2,26,32)(H2,27,29,30)
InChIKeyCLUHRPGNILVYJV-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.95
Rot. Bonds8

About 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111659805) has the molecular formula C25H36N6O and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111659805
Molecular FormulaC25H36N6O
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NCC(C)c1cccc(C)c1
InChIInChI=1S/C25H36N6O/c1-4-27-25(29-15-19(3)20-9-5-8-18(2)14-20)30-16-21-10-6-12-28-24(21)31-13-7-11-22(17-31)23(26)32/h5-6,8-10,12,14,19,22H,4,7,11,13,15-17H2,1-3H3,(H2,26,32)(H2,27,29,30)
InChIKeyCLUHRPGNILVYJV-UHFFFAOYSA-N
XLogP2.95
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891695
1-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110949768
1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111128546
1-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111174110
1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111212655
1-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111256362
1-[3-[[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111216897
1-[3-[[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111180081
1-[3-[[[ethylamino-(2-ethylhexylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111127701
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635326
1-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111635325
1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111735206

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111659805) is 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)NCC(C)c1cccc(C)c1.
What is the InChIKey of 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is CLUHRPGNILVYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O/c1-4-27-25(29-15-19(3)20-9-5-8-18(2)14-20)30-16-21-10-6-12-28-24(21)31-13-7-11-22(17-31)23(26)32/h5-6,8-10,12,14,19,22H,4,7,11,13,15-17H2,1-3H3,(H2,26,32)(H2,27,29,30).
What are the key properties of 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111659805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).