1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C21H34N6O2 — CID 109384962

IUPAC1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)N(C)CC1CCOC1
InChIInChI=1S/C21H34N6O2/c1-3-23-21(26(2)13-16-8-11-29-15-16)25-12-17-6-4-9-24-20(17)27-10-5-7-18(14-27)19(22)28/h4,6,9,16,18H,3,5,7-8,10-15H2,1-2H3,(H2,22,28)(H,23,25)
InChIKeySCLVTBLDYBOHJP-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.22
Rot. Bonds7

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

1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 109384962) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID109384962
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESCCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)N(C)CC1CCOC1
InChIInChI=1S/C21H34N6O2/c1-3-23-21(26(2)13-16-8-11-29-15-16)25-12-17-6-4-9-24-20(17)27-10-5-7-18(14-27)19(22)28/h4,6,9,16,18H,3,5,7-8,10-15H2,1-2H3,(H2,22,28)(H,23,25)
InChIKeySCLVTBLDYBOHJP-UHFFFAOYSA-N
XLogP1.22
TPSA96.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111273830
1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 109483943
1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891695
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-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111256362
1-[3-[[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111735206
1-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111100640
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
1-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110949768
1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111212655
1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111659805

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 109384962) is 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is CCN/C(=N\Cc1cccnc1N1CCCC(C(N)=O)C1)N(C)CC1CCOC1.
What is the InChIKey of 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is SCLVTBLDYBOHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-3-23-21(26(2)13-16-8-11-29-15-16)25-12-17-6-4-9-24-20(17)27-10-5-7-18(14-27)19(22)28/h4,6,9,16,18H,3,5,7-8,10-15H2,1-2H3,(H2,22,28)(H,23,25).
What are the key properties of 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 109384962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).