1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide

C22H33N3O4 — CID 649772

IUPAC1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C22H33N3O4/c1-28-19-11-10-16(15-20(19)29-2)12-13-23-21(26)18-9-6-14-25(18)22(27)24-17-7-4-3-5-8-17/h10-11,15,17-18H,3-9,12-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyMJPPDZXNXNCSBC-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.87
Rot. Bonds7

About 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide

1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 649772) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
PubChem CID649772
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C22H33N3O4/c1-28-19-11-10-16(15-20(19)29-2)12-13-23-21(26)18-9-6-14-25(18)22(27)24-17-7-4-3-5-8-17/h10-11,15,17-18H,3-9,12-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyMJPPDZXNXNCSBC-UHFFFAOYSA-N
XLogP2.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide (CID 649772) is 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide is COc1ccc(CCNC(=O)C2CCCN2C(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is MJPPDZXNXNCSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-28-19-11-10-16(15-20(19)29-2)12-13-23-21(26)18-9-6-14-25(18)22(27)24-17-7-4-3-5-8-17/h10-11,15,17-18H,3-9,12-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide?
1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 403.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 649772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).