(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

C18H23N3O2 — CID 108832018

IUPAC(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\NCc2ccc(CO)cc2)CC1
InChIInChI=1S/C18H23N3O2/c1-14-6-8-21(9-7-14)18(23)17(10-19)12-20-11-15-2-4-16(13-22)5-3-15/h2-5,12,14,20,22H,6-9,11,13H2,1H3/b17-12-
InChIKeyXQZFNGNVQOUARK-ATVHPVEESA-N
MW313.40 g/mol
LogP1.93
Rot. Bonds5

About (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile

(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (PubChem CID 108832018) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
PubChem CID108832018
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
SMILESCC1CCN(C(=O)/C(C#N)=C\NCc2ccc(CO)cc2)CC1
InChIInChI=1S/C18H23N3O2/c1-14-6-8-21(9-7-14)18(23)17(10-19)12-20-11-15-2-4-16(13-22)5-3-15/h2-5,12,14,20,22H,6-9,11,13H2,1H3/b17-12-
InChIKeyXQZFNGNVQOUARK-ATVHPVEESA-N
XLogP1.93
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831821
4-[[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]methyl]benzoic acid
CID 108831851
(Z)-3-[(4-methylphenyl)methylamino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861896
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-phenylbutylamino)prop-2-enenitrile
CID 108832048
(Z)-3-[(4-methylphenyl)methylamino]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108819909
(Z)-3-(2-hydroxypropylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831844
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108832030
N-[4-[[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 108831698
(Z)-3-(2,6-dimethylanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831983
(Z)-3-(2,6-difluoroanilino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831852
(Z)-2-(4-methylpiperidine-1-carbonyl)-3-(4-propan-2-ylanilino)prop-2-enenitrile
CID 108831703
(Z)-3-[4-(dimethylamino)anilino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831904

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile (CID 108832018) is (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is CC1CCN(C(=O)/C(C#N)=C\NCc2ccc(CO)cc2)CC1.
What is the InChIKey of (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is XQZFNGNVQOUARK-ATVHPVEESA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-6-8-21(9-7-14)18(23)17(10-19)12-20-11-15-2-4-16(13-22)5-3-15/h2-5,12,14,20,22H,6-9,11,13H2,1H3/b17-12-.
What are the key properties of (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile?
(Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 313.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-(hydroxymethyl)phenyl]methylamino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108832018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).