N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide

C21H28ClN3O — CID 72869126

IUPACN-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)N(C)CC1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN3O/c1-16-20(7-11-23-16)21(26)24(2)15-18-9-13-25(14-10-18)12-8-17-3-5-19(22)6-4-17/h3-7,11,18,23H,8-10,12-15H2,1-2H3
InChIKeyMISRWDHIZCDLAJ-UHFFFAOYSA-N
MW373.93 g/mol
LogP4.00
Rot. Bonds6

About N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide

N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72869126) has the molecular formula C21H28ClN3O and a molecular weight of 373.93 g/mol. Its IUPAC name is N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID72869126
Molecular FormulaC21H28ClN3O
Molecular Weight373.93 g/mol
Exact Mass373.19
IUPAC NameN-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]ccc1C(=O)N(C)CC1CCN(CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H28ClN3O/c1-16-20(7-11-23-16)21(26)24(2)15-18-9-13-25(14-10-18)12-8-17-3-5-19(22)6-4-17/h3-7,11,18,23H,8-10,12-15H2,1-2H3
InChIKeyMISRWDHIZCDLAJ-UHFFFAOYSA-N
XLogP4.00
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-2-cyano-N-methylbenzamide
CID 72924461
N-ethyl-2-methyl-N-[[1-[2-(2-methylphenyl)ethyl]piperidin-4-yl]methyl]-1H-pyrrole-3-carboxamide
CID 72935541
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-3-ethyl-N,1-dimethylpyrazole-5-carboxamide
CID 25454045
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 42557349
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-4-fluoro-N-methylbenzamide
CID 45179371
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-N,2-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-4-carboxamide
CID 159807518
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-2-(2,5-dimethoxyphenyl)-N-methylacetamide
CID 25301617
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylfuran-3-carboxamide
CID 24817190
N-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethylpyrimidine-5-carboxamide
CID 72928817
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N,6-dimethylpyridine-3-carboxamide
CID 45240100
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N,5-dimethylpyrazine-2-carboxamide
CID 45220091
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl]-N-methylcyclohexanecarboxamide
CID 45237912

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide (CID 72869126) is N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]ccc1C(=O)N(C)CC1CCN(CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is MISRWDHIZCDLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O/c1-16-20(7-11-23-16)21(26)24(2)15-18-9-13-25(14-10-18)12-8-17-3-5-19(22)6-4-17/h3-7,11,18,23H,8-10,12-15H2,1-2H3.
What are the key properties of N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide?
N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 373.93 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl]methyl]-N,2-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72869126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).