N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide

C22H31ClN2O — CID 167119871

IUPACN-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(C(=O)NCc2ccc(Cl)cc2)c(CC)n(C)c1CC
InChIInChI=1S/C22H31ClN2O/c1-5-8-9-10-18-19(6-2)25(4)20(7-3)21(18)22(26)24-15-16-11-13-17(23)14-12-16/h11-14H,5-10,15H2,1-4H3,(H,24,26)
InChIKeyNCRKKUWDNINCCJ-UHFFFAOYSA-N
MW374.96 g/mol
LogP5.47
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide

N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide (PubChem CID 167119871) has the molecular formula C22H31ClN2O and a molecular weight of 374.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide
PubChem CID167119871
Molecular FormulaC22H31ClN2O
Molecular Weight374.96 g/mol
Exact Mass374.21
IUPAC NameN-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(C(=O)NCc2ccc(Cl)cc2)c(CC)n(C)c1CC
InChIInChI=1S/C22H31ClN2O/c1-5-8-9-10-18-19(6-2)25(4)20(7-3)21(18)22(26)24-15-16-11-13-17(23)14-12-16/h11-14H,5-10,15H2,1-4H3,(H,24,26)
InChIKeyNCRKKUWDNINCCJ-UHFFFAOYSA-N
XLogP5.47
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-1-(difluoromethyl)-2,5-diethyl-4-propylpyrrole-3-carboxamide
CID 167119908
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155687
(4-butylphenyl)methylcarbamic acid
CID 22507604
2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
N-[(4-chlorophenyl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715469
N-[(4-chlorophenyl)methyl]-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360009
1-[4-(4-chlorophenyl)butyl]-3-propylurea
CID 110357504
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
N-[(4-butylphenyl)methyl]-1-methylpyridin-1-ium-4-carboxamide
CID 123663391

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide (CID 167119871) is N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide is CCCCCc1c(C(=O)NCc2ccc(Cl)cc2)c(CC)n(C)c1CC.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide?
The InChIKey is NCRKKUWDNINCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O/c1-5-8-9-10-18-19(6-2)25(4)20(7-3)21(18)22(26)24-15-16-11-13-17(23)14-12-16/h11-14H,5-10,15H2,1-4H3,(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide has a molecular weight of 374.96 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,5-diethyl-1-methyl-4-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 167119871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).