4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile

C19H30FN5O — CID 155132694

IUPAC4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile
SMILESCNNC(CC#N)CN1CCC(Oc2cc(F)cc(CN(C)C)c2)CC1
InChIInChI=1S/C19H30FN5O/c1-22-23-17(4-7-21)14-25-8-5-18(6-9-25)26-19-11-15(13-24(2)3)10-16(20)12-19/h10-12,17-18,22-23H,4-6,8-9,13-14H2,1-3H3
InChIKeyMVHZUTUCUDHQNB-UHFFFAOYSA-N
MW363.48 g/mol
LogP1.74
Rot. Bonds9

About 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile

4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile (PubChem CID 155132694) has the molecular formula C19H30FN5O and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile.

Molecular Properties

Compound Name4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile
PubChem CID155132694
Molecular FormulaC19H30FN5O
Molecular Weight363.48 g/mol
Exact Mass363.24
IUPAC Name4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile
SMILESCNNC(CC#N)CN1CCC(Oc2cc(F)cc(CN(C)C)c2)CC1
InChIInChI=1S/C19H30FN5O/c1-22-23-17(4-7-21)14-25-8-5-18(6-9-25)26-19-11-15(13-24(2)3)10-16(20)12-19/h10-12,17-18,22-23H,4-6,8-9,13-14H2,1-3H3
InChIKeyMVHZUTUCUDHQNB-UHFFFAOYSA-N
XLogP1.74
TPSA63.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-difluorophenoxy)-1-ethylpiperidine
CID 143394651
4-(dimethylamino)-1-[3-[1-(2,2-diphenylethyl)piperidin-4-yl]oxyphenyl]-4-(4-fluorophenyl)butan-1-one
CID 58356744
4-(3,5-difluorophenoxy)borinane-1-carbonitrile
CID 174109415
(3R)-3-[3-(5-cyano-2-methoxyphenyl)prop-2-enoylamino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]butanoic acid
CID 68576634
3-(3-fluoro-5-propylphenoxy)-N-methylcyclobutan-1-amine
CID 135278344
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390
3-(3,5-difluorophenoxy)-1-ethylazetidine
CID 134521250
4-[4-(3,5-difluorophenoxy)piperidin-1-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]butanenitrile;tris(2,2,2-trifluoroacetic acid)
CID 86666556
2-[3-[4-[3-(difluoromethyl)-5-[(dimethylamino)methyl]phenoxy]piperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954935
N-[2-(dimethylamino)ethyl]-3-[1-[[3-[2-(4-fluorophenyl)ethynyl]phenyl]methyl]piperidin-4-yl]oxybenzamide
CID 71170949
(3R)-3-[[(E)-3-(5-cyano-2-methoxyphenyl)prop-2-enoyl]amino]-4-[4-(4-fluorophenoxy)piperidin-1-yl]-N-(2-hydroxyethyl)butanamide
CID 10301784
3-cyclopropyloxy-2,5-difluoro-N-methylaniline
CID 166708869

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile?
The IUPAC name of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile (CID 155132694) is 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile.
What is the SMILES notation for 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile?
The canonical SMILES for 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile is CNNC(CC#N)CN1CCC(Oc2cc(F)cc(CN(C)C)c2)CC1.
What is the InChIKey of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile?
The InChIKey is MVHZUTUCUDHQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN5O/c1-22-23-17(4-7-21)14-25-8-5-18(6-9-25)26-19-11-15(13-24(2)3)10-16(20)12-19/h10-12,17-18,22-23H,4-6,8-9,13-14H2,1-3H3.
What are the key properties of 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile?
4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile has a molecular weight of 363.48 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(dimethylamino)methyl]-5-fluorophenoxy]piperidin-1-yl]-3-(2-methylhydrazinyl)butanenitrile is sourced from PubChem (CID 155132694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).