2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide

C33H38Cl2N4O3 — CID 59809646

IUPAC2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H38Cl2N4O3/c1-36(28-12-13-29(34)30(35)21-28)23-32(40)37(2)31(22-38-14-3-4-15-38)25-10-8-24(9-11-25)26-6-5-7-27(20-26)33(41)39-16-18-42-19-17-39/h5-13,20-21,31H,3-4,14-19,22-23H2,1-2H3
InChIKeyNOZGJXIAJHIZFM-UHFFFAOYSA-N
MW609.60 g/mol
LogP5.86
Rot. Bonds9

About 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide

2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (PubChem CID 59809646) has the molecular formula C33H38Cl2N4O3 and a molecular weight of 609.60 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
PubChem CID59809646
Molecular FormulaC33H38Cl2N4O3
Molecular Weight609.60 g/mol
Exact Mass608.23
IUPAC Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
SMILESCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H38Cl2N4O3/c1-36(28-12-13-29(34)30(35)21-28)23-32(40)37(2)31(22-38-14-3-4-15-38)25-10-8-24(9-11-25)26-6-5-7-27(20-26)33(41)39-16-18-42-19-17-39/h5-13,20-21,31H,3-4,14-19,22-23H2,1-2H3
InChIKeyNOZGJXIAJHIZFM-UHFFFAOYSA-N
XLogP5.86
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide (CID 59809646) is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is CN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2cccc(C(=O)N3CCOCC3)c2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
The InChIKey is NOZGJXIAJHIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N4O3/c1-36(28-12-13-29(34)30(35)21-28)23-32(40)37(2)31(22-38-14-3-4-15-38)25-10-8-24(9-11-25)26-6-5-7-27(20-26)33(41)39-16-18-42-19-17-39/h5-13,20-21,31H,3-4,14-19,22-23H2,1-2H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide?
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide has a molecular weight of 609.60 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide is sourced from PubChem (CID 59809646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).