2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile

C18H22FN5 — CID 18918121

IUPAC2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCC1CCN(Cc2ccc(F)cc2)CC1)=C(C#N)C#N
InChIInChI=1S/C18H22FN5/c1-22-18(16(10-20)11-21)23-12-14-6-8-24(9-7-14)13-15-2-4-17(19)5-3-15/h2-5,14,22-23H,6-9,12-13H2,1H3
InChIKeyHUEFKIFQURAYRT-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.11
Rot. Bonds6

About 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile

2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile (PubChem CID 18918121) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile
PubChem CID18918121
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC Name2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile
SMILESCNC(NCC1CCN(Cc2ccc(F)cc2)CC1)=C(C#N)C#N
InChIInChI=1S/C18H22FN5/c1-22-18(16(10-20)11-21)23-12-14-6-8-24(9-7-14)13-15-2-4-17(19)5-3-15/h2-5,14,22-23H,6-9,12-13H2,1H3
InChIKeyHUEFKIFQURAYRT-UHFFFAOYSA-N
XLogP2.11
TPSA74.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6467378
1-Benzylhexahydropyrimidine
CID 753786
Benzyl-methyl-piperidin-4-ylmethyl-amine
CID 16767918
1-(1-Benzylpiperidin-4-yl)-N-methylmethanamine
CID 18351312
N-butyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 6468527
1-(4-Fluorobenzyl)-3-((1-methylpiperidin-4-yl)methyl)urea
CID 45497252
1-[(4-Cyano-2-fluorophenyl)methyl]-3-[2-(2-methylpiperidin-1-yl)ethyl]urea
CID 53595876
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 972635
[1-(3-Fluorobenzyl)piperidin-4-yl]methylamine
CID 24274893
1-[(1-Benzylpiperidin-4-yl)methyl]-3-propylurea
CID 6489649
2-[Amino-(benzylamino)methylidene]propanedinitrile
CID 14946011
1-Benzylpiperidin-2-amine
CID 19089914

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile (CID 18918121) is 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile is CNC(NCC1CCN(Cc2ccc(F)cc2)CC1)=C(C#N)C#N.
What is the InChIKey of 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile?
The InChIKey is HUEFKIFQURAYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-22-18(16(10-20)11-21)23-12-14-6-8-24(9-7-14)13-15-2-4-17(19)5-3-15/h2-5,14,22-23H,6-9,12-13H2,1H3.
What are the key properties of 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile?
2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile has a molecular weight of 327.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-(methylamino)methylidene]propanedinitrile is sourced from PubChem (CID 18918121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).