4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide

C28H40N4O2 — CID 10226759

IUPAC4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C28H40N4O2/c1-20(2)30-12-10-23(11-13-30)25-19-24(7-9-27(25)34-5)29-28(33)32-16-14-31(15-17-32)26-8-6-21(3)18-22(26)4/h6-9,18-20,23H,10-17H2,1-5H3,(H,29,33)
InChIKeyWOWVRMDWTWPQIY-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.25
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide

4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide (PubChem CID 10226759) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
PubChem CID10226759
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC Name4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C28H40N4O2/c1-20(2)30-12-10-23(11-13-30)25-19-24(7-9-27(25)34-5)29-28(33)32-16-14-31(15-17-32)26-8-6-21(3)18-22(26)4/h6-9,18-20,23H,10-17H2,1-5H3,(H,29,33)
InChIKeyWOWVRMDWTWPQIY-UHFFFAOYSA-N
XLogP5.25
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide (CID 10226759) is 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1C1CCN(C(C)C)CC1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is WOWVRMDWTWPQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-20(2)30-12-10-23(11-13-30)25-19-24(7-9-27(25)34-5)29-28(33)32-16-14-31(15-17-32)26-8-6-21(3)18-22(26)4/h6-9,18-20,23H,10-17H2,1-5H3,(H,29,33).
What are the key properties of 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 464.65 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10226759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).