(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide

C18H23N3O2 — CID 108840661

IUPAC(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-7-9-21(10-8-14)13-16(11-19)18(22)20-12-15-3-5-17(23-2)6-4-15/h3-6,13-14H,7-10,12H2,1-2H3,(H,20,22)/b16-13-
InChIKeyNIBAASKTVFPAQT-SSZFMOIBSA-N
MW313.40 g/mol
LogP2.45
Rot. Bonds5

About (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide

(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide (PubChem CID 108840661) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
PubChem CID108840661
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\N2CCC(C)CC2)cc1
InChIInChI=1S/C18H23N3O2/c1-14-7-9-21(10-8-14)13-16(11-19)18(22)20-12-15-3-5-17(23-2)6-4-15/h3-6,13-14H,7-10,12H2,1-2H3,(H,20,22)/b16-13-
InChIKeyNIBAASKTVFPAQT-SSZFMOIBSA-N
XLogP2.45
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108840880
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840967
(Z)-2-cyano-3-(cycloheptylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840865
(Z)-2-cyano-3-(4-ethylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838987
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[(2-methylcyclohexyl)amino]prop-2-enamide
CID 108840798
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838876
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide (CID 108840661) is (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\N2CCC(C)CC2)cc1.
What is the InChIKey of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide?
The InChIKey is NIBAASKTVFPAQT-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-14-7-9-21(10-8-14)13-16(11-19)18(22)20-12-15-3-5-17(23-2)6-4-15/h3-6,13-14H,7-10,12H2,1-2H3,(H,20,22)/b16-13-.
What are the key properties of (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)prop-2-enamide is sourced from PubChem (CID 108840661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).