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

C32H36Cl2N4O2 — CID 46940582

IUPACN-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
SMILESCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(=O)NC3CC3)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H36Cl2N4O2/c1-36(27-15-16-28(33)29(34)19-27)21-31(39)37(2)30(20-38-17-3-4-18-38)24-9-5-22(6-10-24)23-7-11-25(12-8-23)32(40)35-26-13-14-26/h5-12,15-16,19,26,30H,3-4,13-14,17-18,20-21H2,1-2H3,(H,35,40)
InChIKeyXOEPVWZKJHENHE-UHFFFAOYSA-N
MW579.57 g/mol
LogP6.28
Rot. Bonds10

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

N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide (PubChem CID 46940582) has the molecular formula C32H36Cl2N4O2 and a molecular weight of 579.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
PubChem CID46940582
Molecular FormulaC32H36Cl2N4O2
Molecular Weight579.57 g/mol
Exact Mass578.22
IUPAC NameN-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
SMILESCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(=O)NC3CC3)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H36Cl2N4O2/c1-36(27-15-16-28(33)29(34)19-27)21-31(39)37(2)30(20-38-17-3-4-18-38)24-9-5-22(6-10-24)23-7-11-25(12-8-23)32(40)35-26-13-14-26/h5-12,15-16,19,26,30H,3-4,13-14,17-18,20-21H2,1-2H3,(H,35,40)
InChIKeyXOEPVWZKJHENHE-UHFFFAOYSA-N
XLogP6.28
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide (CID 46940582) is N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide is CN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(=O)NC3CC3)cc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
The InChIKey is XOEPVWZKJHENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O2/c1-36(27-15-16-28(33)29(34)19-27)21-31(39)37(2)30(20-38-17-3-4-18-38)24-9-5-22(6-10-24)23-7-11-25(12-8-23)32(40)35-26-13-14-26/h5-12,15-16,19,26,30H,3-4,13-14,17-18,20-21H2,1-2H3,(H,35,40).
What are the key properties of N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide?
N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide has a molecular weight of 579.57 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide is sourced from PubChem (CID 46940582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).