1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C23H38N6O — CID 109483943

IUPAC1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESC=CCCCCCN(C)/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC
InChIInChI=1S/C23H38N6O/c1-4-6-7-8-9-15-28(3)23(25-5-2)27-17-19-12-10-14-26-22(19)29-16-11-13-20(18-29)21(24)30/h4,10,12,14,20H,1,5-9,11,13,15-18H2,2-3H3,(H2,24,30)(H,25,27)
InChIKeyQRDUBTQUTNUKBJ-UHFFFAOYSA-N
MW414.60 g/mol
LogP2.93
Rot. Bonds11

About 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 109483943) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID109483943
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESC=CCCCCCN(C)/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC
InChIInChI=1S/C23H38N6O/c1-4-6-7-8-9-15-28(3)23(25-5-2)27-17-19-12-10-14-26-22(19)29-16-11-13-20(18-29)21(24)30/h4,10,12,14,20H,1,5-9,11,13,15-18H2,2-3H3,(H2,24,30)(H,25,27)
InChIKeyQRDUBTQUTNUKBJ-UHFFFAOYSA-N
XLogP2.93
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 109384962
1-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide;hydroiodide
CID 111128546
1-[3-[[[ethylamino-(octan-2-ylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111212655
1-[3-[[[ethylamino-(2-ethylbutylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111891695
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
1-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 110949768
1-[3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
CID 111659805
1-butyl-3-ethyl-1-methyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111160359

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 109483943) is 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is C=CCCCCCN(C)/C(=N/Cc1cccnc1N1CCCC(C(N)=O)C1)NCC.
What is the InChIKey of 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is QRDUBTQUTNUKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O/c1-4-6-7-8-9-15-28(3)23(25-5-2)27-17-19-12-10-14-26-22(19)29-16-11-13-20(18-29)21(24)30/h4,10,12,14,20H,1,5-9,11,13,15-18H2,2-3H3,(H2,24,30)(H,25,27).
What are the key properties of 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 414.60 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 109483943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).