4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile

C22H25FN4 — CID 133422704

IUPAC4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCN(CC4CC4)CC3)cc2)c(F)c1
InChIInChI=1S/C22H25FN4/c23-21-13-19(14-24)5-8-22(21)25-15-17-3-6-20(7-4-17)27-11-9-26(10-12-27)16-18-1-2-18/h3-8,13,18,25H,1-2,9-12,15-16H2
InChIKeyVTEYHHORARPZIT-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.84
Rot. Bonds6

About 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile

4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile (PubChem CID 133422704) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile
PubChem CID133422704
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(N3CCN(CC4CC4)CC3)cc2)c(F)c1
InChIInChI=1S/C22H25FN4/c23-21-13-19(14-24)5-8-22(21)25-15-17-3-6-20(7-4-17)27-11-9-26(10-12-27)16-18-1-2-18/h3-8,13,18,25H,1-2,9-12,15-16H2
InChIKeyVTEYHHORARPZIT-UHFFFAOYSA-N
XLogP3.84
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]-5-methylpyrimidin-2-amine
CID 133422695
3-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzonitrile
CID 114515804
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
N-[4-[(4-cyano-2-fluoroanilino)methyl]phenyl]acetamide
CID 78916095
N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 133422697
[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methanol
CID 61445571
3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
CID 146650827
3-fluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 65118368
4-[(2,3,5,6-tetrafluoroanilino)methyl]benzonitrile
CID 107643632
2-N-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methyl]-4-N,4-N-dimethylpyrimidine-2,4-diamine
CID 133422665
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-3-fluorobenzonitrile
CID 63626255

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile (CID 133422704) is 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCc2ccc(N3CCN(CC4CC4)CC3)cc2)c(F)c1.
What is the InChIKey of 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile?
The InChIKey is VTEYHHORARPZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4/c23-21-13-19(14-24)5-8-22(21)25-15-17-3-6-20(7-4-17)27-11-9-26(10-12-27)16-18-1-2-18/h3-8,13,18,25H,1-2,9-12,15-16H2.
What are the key properties of 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile?
4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile has a molecular weight of 364.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 133422704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).