N-butyl-2-(1-methyl-2-pyridinylidene)acetamide

C12H18N2O — CID 86019982

IUPACN-butyl-2-(1-methyl-2-pyridinylidene)acetamide
SMILESCCCCNC(=O)C=C1C=CC=CN1C
InChIInChI=1S/C12H18N2O/c1-3-4-8-13-12(15)10-11-7-5-6-9-14(11)2/h5-7,9-10H,3-4,8H2,1-2H3,(H,13,15)
InChIKeyOPYWUCBEMHIQHH-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.80
Rot. Bonds4

About N-butyl-2-(1-methyl-2-pyridinylidene)acetamide

N-butyl-2-(1-methyl-2-pyridinylidene)acetamide (PubChem CID 86019982) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is N-butyl-2-(1-methyl-2-pyridinylidene)acetamide.

Molecular Properties

Compound NameN-butyl-2-(1-methyl-2-pyridinylidene)acetamide
PubChem CID86019982
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC NameN-butyl-2-(1-methyl-2-pyridinylidene)acetamide
SMILESCCCCNC(=O)C=C1C=CC=CN1C
InChIInChI=1S/C12H18N2O/c1-3-4-8-13-12(15)10-11-7-5-6-9-14(11)2/h5-7,9-10H,3-4,8H2,1-2H3,(H,13,15)
InChIKeyOPYWUCBEMHIQHH-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-butylprop-2-enamide;hydrofluoride
CID 174533496
N-butyl-2,5-dioxopyrrole-1-carboxamide
CID 102248992
sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate
CID 134104316
N-butyl-3,3-dicyclopropylprop-2-enamide
CID 71890780
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
(2Z)-1-methyl-2-(nitrosomethylidene)pyridine
CID 5486156
(E)-N-hexyl-3-hydroxybut-2-enamide
CID 144650369
N-butylprop-2-enamide;N-ethylethanamine
CID 22596658
N-butyl-4-phenylbut-2-enamide
CID 154634439
butylcarbamic acid
CID 3026651
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
N-butyl-1-methylpyrrole-3-carboxamide
CID 110762618

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(1-methyl-2-pyridinylidene)acetamide?
The IUPAC name of N-butyl-2-(1-methyl-2-pyridinylidene)acetamide (CID 86019982) is N-butyl-2-(1-methyl-2-pyridinylidene)acetamide.
What is the SMILES notation for N-butyl-2-(1-methyl-2-pyridinylidene)acetamide?
The canonical SMILES for N-butyl-2-(1-methyl-2-pyridinylidene)acetamide is CCCCNC(=O)C=C1C=CC=CN1C.
What is the InChIKey of N-butyl-2-(1-methyl-2-pyridinylidene)acetamide?
The InChIKey is OPYWUCBEMHIQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-4-8-13-12(15)10-11-7-5-6-9-14(11)2/h5-7,9-10H,3-4,8H2,1-2H3,(H,13,15).
What are the key properties of N-butyl-2-(1-methyl-2-pyridinylidene)acetamide?
N-butyl-2-(1-methyl-2-pyridinylidene)acetamide has a molecular weight of 206.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(1-methyl-2-pyridinylidene)acetamide is sourced from PubChem (CID 86019982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).