3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite

C22H25Cl3N4O3 — CID 143368272

IUPAC3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCCC2)c(C(=O)NCCCOCl)c1
InChIInChI=1S/C22H25Cl3N4O3/c23-18-7-5-16(14-19(18)24)28-22(31)27-15-6-8-20(29-10-2-1-3-11-29)17(13-15)21(30)26-9-4-12-32-25/h5-8,13-14H,1-4,9-12H2,(H,26,30)(H2,27,28,31)
InChIKeyGNGNVLOQKAHHOY-UHFFFAOYSA-N
MW499.83 g/mol
LogP5.92
Rot. Bonds8

About 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite

3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite (PubChem CID 143368272) has the molecular formula C22H25Cl3N4O3 and a molecular weight of 499.83 g/mol. Its IUPAC name is 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite.

Molecular Properties

Compound Name3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite
PubChem CID143368272
Molecular FormulaC22H25Cl3N4O3
Molecular Weight499.83 g/mol
Exact Mass498.10
IUPAC Name3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCCC2)c(C(=O)NCCCOCl)c1
InChIInChI=1S/C22H25Cl3N4O3/c23-18-7-5-16(14-19(18)24)28-22(31)27-15-6-8-20(29-10-2-1-3-11-29)17(13-15)21(30)26-9-4-12-32-25/h5-8,13-14H,1-4,9-12H2,(H,26,30)(H2,27,28,31)
InChIKeyGNGNVLOQKAHHOY-UHFFFAOYSA-N
XLogP5.92
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3260050
5-[(3-chloro-4-methylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-piperidin-1-ylbenzamide
CID 3895731
5-[(4-chlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 4012992
5-[(3,4-dichlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-(4-methylpiperidin-1-yl)benzamide
CID 3544747
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42660921
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167
5-[(3-chlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42661949
N-(3-ethoxypropyl)-2-piperidin-1-yl-5-[(4-propan-2-ylphenyl)carbamoylamino]benzamide
CID 3992320
3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 4528462
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 42661960
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
5-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 42661850

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite?
The IUPAC name of 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite (CID 143368272) is 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite.
What is the SMILES notation for 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite?
The canonical SMILES for 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite is O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCCC2)c(C(=O)NCCCOCl)c1.
What is the InChIKey of 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite?
The InChIKey is GNGNVLOQKAHHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N4O3/c23-18-7-5-16(14-19(18)24)28-22(31)27-15-6-8-20(29-10-2-1-3-11-29)17(13-15)21(30)26-9-4-12-32-25/h5-8,13-14H,1-4,9-12H2,(H,26,30)(H2,27,28,31).
What are the key properties of 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite?
3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite has a molecular weight of 499.83 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3,4-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzoyl]amino]propyl hypochlorite is sourced from PubChem (CID 143368272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).