N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide

C24H22Cl2N6O3 — CID 178188942

IUPACN-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)C2NNCC2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C24H22Cl2N6O3/c25-15-4-3-5-16(26)20(15)23(34)31-19-12-28-32-21(19)24(35)29-14-10-8-13(9-11-14)22(33)30-18-7-2-1-6-17(18)27/h1-11,19,21,28,32H,12,27H2,(H,29,35)(H,30,33)(H,31,34)
InChIKeyMDJAKYPUHLVCIA-UHFFFAOYSA-N
MW513.39 g/mol
LogP3.04
Rot. Bonds6

About N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide

N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide (PubChem CID 178188942) has the molecular formula C24H22Cl2N6O3 and a molecular weight of 513.39 g/mol. Its IUPAC name is N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide
PubChem CID178188942
Molecular FormulaC24H22Cl2N6O3
Molecular Weight513.39 g/mol
Exact Mass512.11
IUPAC NameN-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(NC(=O)C2NNCC2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C24H22Cl2N6O3/c25-15-4-3-5-16(26)20(15)23(34)31-19-12-28-32-21(19)24(35)29-14-10-8-13(9-11-14)22(33)30-18-7-2-1-6-17(18)27/h1-11,19,21,28,32H,12,27H2,(H,29,35)(H,30,33)(H,31,34)
InChIKeyMDJAKYPUHLVCIA-UHFFFAOYSA-N
XLogP3.04
TPSA137.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 53.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N-(2-aminophenyl)-4-(hydroxyamino)benzamide
CID 155418611
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CID 68769130
N-(2-aminophenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]benzamide;methane
CID 160904181
pyrrolidin-3-yl N-[4-[(2-aminophenyl)carbamoyl]phenyl]carbamate
CID 67430633
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-aminophenyl)-2-chlorobenzamide
CID 684680
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
2,6-dichloro-N-[(4S)-4-methoxypyrrolidin-3-yl]benzamide
CID 43594211
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
N-(2-aminophenyl)-4-(3-phenylpropanoylamino)benzamide
CID 11394274
2-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 26522627

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide?
The IUPAC name of N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide (CID 178188942) is N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide.
What is the SMILES notation for N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide?
The canonical SMILES for N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide is Nc1ccccc1NC(=O)c1ccc(NC(=O)C2NNCC2NC(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide?
The InChIKey is MDJAKYPUHLVCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O3/c25-15-4-3-5-16(26)20(15)23(34)31-19-12-28-32-21(19)24(35)29-14-10-8-13(9-11-14)22(33)30-18-7-2-1-6-17(18)27/h1-11,19,21,28,32H,12,27H2,(H,29,35)(H,30,33)(H,31,34).
What are the key properties of N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide?
N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide has a molecular weight of 513.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-aminophenyl)carbamoyl]phenyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazolidine-3-carboxamide is sourced from PubChem (CID 178188942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).