4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide

C28H32N2O3 — CID 14570107

IUPAC4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide
SMILESC=CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32N2O3/c1-5-8-22-17-24(12-14-25(22)23-13-15-26(32-3)27(18-23)33-4)28(31)30-20(2)9-6-10-21-11-7-16-29-19-21/h5,7,11-20H,1,6,8-10H2,2-4H3,(H,30,31)/t20-/m1/s1
InChIKeyVVNOIMIGCJEENZ-HXUWFJFHSA-N
MW444.58 g/mol
LogP5.64
Rot. Bonds11

About 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide

4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide (PubChem CID 14570107) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide
PubChem CID14570107
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide
SMILESC=CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H32N2O3/c1-5-8-22-17-24(12-14-25(22)23-13-15-26(32-3)27(18-23)33-4)28(31)30-20(2)9-6-10-21-11-7-16-29-19-21/h5,7,11-20H,1,6,8-10H2,2-4H3,(H,30,31)/t20-/m1/s1
InChIKeyVVNOIMIGCJEENZ-HXUWFJFHSA-N
XLogP5.64
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide (CID 14570107) is 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide is C=CCc1cc(C(=O)N[C@H](C)CCCc2cccnc2)ccc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
The InChIKey is VVNOIMIGCJEENZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-5-8-22-17-24(12-14-25(22)23-13-15-26(32-3)27(18-23)33-4)28(31)30-20(2)9-6-10-21-11-7-16-29-19-21/h5,7,11-20H,1,6,8-10H2,2-4H3,(H,30,31)/t20-/m1/s1.
What are the key properties of 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide?
4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide is sourced from PubChem (CID 14570107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).