N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide

C25H29Cl2N3O3 — CID 123426434

IUPACN-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1CN(CCCN(C)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C25H29Cl2N3O3/c1-17(9-10-18-11-12-21(26)22(27)15-18)28-24(32)20-16-30(25(33)23(20)31)14-6-13-29(2)19-7-4-3-5-8-19/h3-5,7-8,11-12,15,17,20H,6,9-10,13-14,16H2,1-2H3,(H,28,32)
InChIKeyWZPVTNTXEGIUSF-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.98
Rot. Bonds10

About N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide

N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide (PubChem CID 123426434) has the molecular formula C25H29Cl2N3O3 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
PubChem CID123426434
Molecular FormulaC25H29Cl2N3O3
Molecular Weight490.43 g/mol
Exact Mass489.16
IUPAC NameN-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
SMILESCC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1CN(CCCN(C)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C25H29Cl2N3O3/c1-17(9-10-18-11-12-21(26)22(27)15-18)28-24(32)20-16-30(25(33)23(20)31)14-6-13-29(2)19-7-4-3-5-8-19/h3-5,7-8,11-12,15,17,20H,6,9-10,13-14,16H2,1-2H3,(H,28,32)
InChIKeyWZPVTNTXEGIUSF-UHFFFAOYSA-N
XLogP3.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123183712
1-cyclopropyl-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544458
N-[5-(3,4-dichlorophenyl)pent-1-en-3-yl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 123970039
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
N-[3-(3,4-dichlorophenyl)propyl]-1-(2-methylbutyl)-4,5-dioxopyrrolidine-3-carboxamide
CID 123893060
3-(3,4-dichlorophenyl)-N-[3-(N-methylanilino)propyl]propanamide
CID 100597497
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123320002
1-[(3,4-dichlorophenyl)methyl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 38102463
2-[3-[4-(3,4-dichlorophenyl)butan-2-ylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 89489460
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 71544118
N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 91068498

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide (CID 123426434) is N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide is CC(CCc1ccc(Cl)c(Cl)c1)NC(=O)C1CN(CCCN(C)c2ccccc2)C(=O)C1=O.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
The InChIKey is WZPVTNTXEGIUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3/c1-17(9-10-18-11-12-21(26)22(27)15-18)28-24(32)20-16-30(25(33)23(20)31)14-6-13-29(2)19-7-4-3-5-8-19/h3-5,7-8,11-12,15,17,20H,6,9-10,13-14,16H2,1-2H3,(H,28,32).
What are the key properties of N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide?
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide has a molecular weight of 490.43 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide is sourced from PubChem (CID 123426434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).