2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile

C17H20N4 — CID 168542292

IUPAC2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESCC1CCCN(Cc2cccc(NC=C(C#N)C#N)c2)C1
InChIInChI=1S/C17H20N4/c1-14-4-3-7-21(12-14)13-15-5-2-6-17(8-15)20-11-16(9-18)10-19/h2,5-6,8,11,14,20H,3-4,7,12-13H2,1H3
InChIKeyVYMMNAJAIDTCPF-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.26
Rot. Bonds4

About 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile

2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168542292) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168542292
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESCC1CCCN(Cc2cccc(NC=C(C#N)C#N)c2)C1
InChIInChI=1S/C17H20N4/c1-14-4-3-7-21(12-14)13-15-5-2-6-17(8-15)20-11-16(9-18)10-19/h2,5-6,8,11,14,20H,3-4,7,12-13H2,1H3
InChIKeyVYMMNAJAIDTCPF-UHFFFAOYSA-N
XLogP3.26
TPSA62.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 62439444
3-[[(3R)-3-methylpiperidin-1-yl]methyl]phenol
CID 70461714
1-benzyl-3-methylpiperidine
CID 2794856
3-[(3-methylpiperidin-1-yl)methyl]benzohydrazide
CID 63568661
3-[[(3R)-3-methylpyrrolidin-1-yl]methyl]benzonitrile
CID 58395433
2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]acetonitrile
CID 82135670
3-[[4-[(3-methylpiperidin-1-yl)methyl]anilino]methyl]aniline
CID 83960991
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
N-prop-2-ynyl-3-(pyrrolidin-1-ylmethyl)aniline
CID 63952076
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
N-(cyclopropylmethyl)-4-[(3-methylpiperidin-1-yl)methyl]aniline
CID 83960979
N-methyl-1-[3-[(4-methylazepan-1-yl)methyl]phenyl]methanamine
CID 55249216

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile (CID 168542292) is 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile is CC1CCCN(Cc2cccc(NC=C(C#N)C#N)c2)C1.
What is the InChIKey of 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is VYMMNAJAIDTCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-14-4-3-7-21(12-14)13-15-5-2-6-17(8-15)20-11-16(9-18)10-19/h2,5-6,8,11,14,20H,3-4,7,12-13H2,1H3.
What are the key properties of 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile?
2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 280.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-methylpiperidin-1-yl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).