3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide

C32H38Cl2N4O2 — CID 68898595

IUPAC3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2ccc(CC(N3CCCC3)N(C)C(=O)CN(C)c3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C32H38Cl2N4O2/c1-22(2)35-32(40)26-9-7-8-25(19-26)24-12-10-23(11-13-24)18-30(38-16-5-6-17-38)37(4)31(39)21-36(3)27-14-15-28(33)29(34)20-27/h7-15,19-20,22,30H,5-6,16-18,21H2,1-4H3,(H,35,40)
InChIKeyPXLXLEXQOUJKCR-UHFFFAOYSA-N
MW581.59 g/mol
LogP6.36
Rot. Bonds10

About 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide

3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide (PubChem CID 68898595) has the molecular formula C32H38Cl2N4O2 and a molecular weight of 581.59 g/mol. Its IUPAC name is 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide
PubChem CID68898595
Molecular FormulaC32H38Cl2N4O2
Molecular Weight581.59 g/mol
Exact Mass580.24
IUPAC Name3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(-c2ccc(CC(N3CCCC3)N(C)C(=O)CN(C)c3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C32H38Cl2N4O2/c1-22(2)35-32(40)26-9-7-8-25(19-26)24-12-10-23(11-13-24)18-30(38-16-5-6-17-38)37(4)31(39)21-36(3)27-14-15-28(33)29(34)20-27/h7-15,19-20,22,30H,5-6,16-18,21H2,1-4H3,(H,35,40)
InChIKeyPXLXLEXQOUJKCR-UHFFFAOYSA-N
XLogP6.36
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide (CID 68898595) is 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(-c2ccc(CC(N3CCCC3)N(C)C(=O)CN(C)c3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide?
The InChIKey is PXLXLEXQOUJKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O2/c1-22(2)35-32(40)26-9-7-8-25(19-26)24-12-10-23(11-13-24)18-30(38-16-5-6-17-38)37(4)31(39)21-36(3)27-14-15-28(33)29(34)20-27/h7-15,19-20,22,30H,5-6,16-18,21H2,1-4H3,(H,35,40).
What are the key properties of 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide?
3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide has a molecular weight of 581.59 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 68898595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).