N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide

C26H31ClN4O — CID 46927928

IUPACN-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(-c3ccccc3)n(C)c2C)CC1
InChIInChI=1S/C26H31ClN4O/c1-19-23(27)10-7-11-24(19)31-16-14-30(15-17-31)13-12-28-26(32)22-18-25(29(3)20(22)2)21-8-5-4-6-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,32)
InChIKeyGOUAXPYSARUMIM-UHFFFAOYSA-N
MW451.01 g/mol
LogP4.51
Rot. Bonds6

About N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide

N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (PubChem CID 46927928) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
PubChem CID46927928
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC NameN-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide
SMILESCc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(-c3ccccc3)n(C)c2C)CC1
InChIInChI=1S/C26H31ClN4O/c1-19-23(27)10-7-11-24(19)31-16-14-30(15-17-31)13-12-28-26(32)22-18-25(29(3)20(22)2)21-8-5-4-6-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,32)
InChIKeyGOUAXPYSARUMIM-UHFFFAOYSA-N
XLogP4.51
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide (CID 46927928) is N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is Cc1c(Cl)cccc1N1CCN(CCNC(=O)c2cc(-c3ccccc3)n(C)c2C)CC1.
What is the InChIKey of N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
The InChIKey is GOUAXPYSARUMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O/c1-19-23(27)10-7-11-24(19)31-16-14-30(15-17-31)13-12-28-26(32)22-18-25(29(3)20(22)2)21-8-5-4-6-9-21/h4-11,18H,12-17H2,1-3H3,(H,28,32).
What are the key properties of N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide?
N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide has a molecular weight of 451.01 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 46927928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).