3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide

C29H29ClN2O — CID 71049013

IUPAC3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide
SMILESC/C=C(/C1=CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)cc(C(N)=O)c1C
InChIInChI=1S/C29H29ClN2O/c1-3-26(23-13-15-32(16-14-23)19-21-7-5-4-6-8-21)27-17-24(18-28(20(27)2)29(31)33)22-9-11-25(30)12-10-22/h3-13,17-18H,14-16,19H2,1-2H3,(H2,31,33)/b26-3-
InChIKeyWLHHBCLXRNCQAN-JZDBNNKSSA-N
MW457.02 g/mol
LogP6.65
Rot. Bonds6

About 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide

3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide (PubChem CID 71049013) has the molecular formula C29H29ClN2O and a molecular weight of 457.02 g/mol. Its IUPAC name is 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide
PubChem CID71049013
Molecular FormulaC29H29ClN2O
Molecular Weight457.02 g/mol
Exact Mass456.20
IUPAC Name3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide
SMILESC/C=C(/C1=CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)cc(C(N)=O)c1C
InChIInChI=1S/C29H29ClN2O/c1-3-26(23-13-15-32(16-14-23)19-21-7-5-4-6-8-21)27-17-24(18-28(20(27)2)29(31)33)22-9-11-25(30)12-10-22/h3-13,17-18H,14-16,19H2,1-2H3,(H2,31,33)/b26-3-
InChIKeyWLHHBCLXRNCQAN-JZDBNNKSSA-N
XLogP6.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide?
The IUPAC name of 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide (CID 71049013) is 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide.
What is the SMILES notation for 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide?
The canonical SMILES for 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide is C/C=C(/C1=CCN(Cc2ccccc2)CC1)c1cc(-c2ccc(Cl)cc2)cc(C(N)=O)c1C.
What is the InChIKey of 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide?
The InChIKey is WLHHBCLXRNCQAN-JZDBNNKSSA-N. The full InChI is InChI=1S/C29H29ClN2O/c1-3-26(23-13-15-32(16-14-23)19-21-7-5-4-6-8-21)27-17-24(18-28(20(27)2)29(31)33)22-9-11-25(30)12-10-22/h3-13,17-18H,14-16,19H2,1-2H3,(H2,31,33)/b26-3-.
What are the key properties of 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide?
3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide has a molecular weight of 457.02 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)prop-1-enyl]-5-(4-chlorophenyl)-2-methylbenzamide is sourced from PubChem (CID 71049013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).