N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide

C22H29Cl2N5O — CID 143226888

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide
SMILESC/C=N\c1[nH]c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1C
InChIInChI=1S/C22H29Cl2N5O/c1-3-25-21-16(2)15-18(27-21)22(30)26-9-4-5-10-28-11-13-29(14-12-28)19-8-6-7-17(23)20(19)24/h3,6-8,15,27H,4-5,9-14H2,1-2H3,(H,26,30)/b25-3-
InChIKeySTPDONBULCASIB-GYEZCXOLSA-N
MW450.41 g/mol
LogP4.68
Rot. Bonds8

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide (PubChem CID 143226888) has the molecular formula C22H29Cl2N5O and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide
PubChem CID143226888
Molecular FormulaC22H29Cl2N5O
Molecular Weight450.41 g/mol
Exact Mass449.17
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide
SMILESC/C=N\c1[nH]c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1C
InChIInChI=1S/C22H29Cl2N5O/c1-3-25-21-16(2)15-18(27-21)22(30)26-9-4-5-10-28-11-13-29(14-12-28)19-8-6-7-17(23)20(19)24/h3,6-8,15,27H,4-5,9-14H2,1-2H3,(H,26,30)/b25-3-
InChIKeySTPDONBULCASIB-GYEZCXOLSA-N
XLogP4.68
TPSA63.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10007017
5-cyano-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 10367438
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2,4-dimethyl-5-phenyl-1H-pyrrole-3-carboxamide
CID 58358816
5-but-3-enyl-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 45278730
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroindolizine-2-carboxamide
CID 11568598
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]anthracene-2-carboxamide;hydrochloride
CID 21202834
4-bromo-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-methoxynaphthalene-2-carboxamide
CID 11028157
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1H-indole-3-carboxamide
CID 10873956
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 45279481
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxamide
CID 45278886
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-phenyl-1-piperidin-1-ylpyrrole-3-carboxamide
CID 45278883

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide (CID 143226888) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide is C/C=N\c1[nH]c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1C.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is STPDONBULCASIB-GYEZCXOLSA-N. The full InChI is InChI=1S/C22H29Cl2N5O/c1-3-25-21-16(2)15-18(27-21)22(30)26-9-4-5-10-28-11-13-29(14-12-28)19-8-6-7-17(23)20(19)24/h3,6-8,15,27H,4-5,9-14H2,1-2H3,(H,26,30)/b25-3-.
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 450.41 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-5-[(Z)-ethylideneamino]-4-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 143226888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).