N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide

C21H26ClN3O2 — CID 46330379

IUPACN-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
SMILESCc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3cccc(Cl)c3)CC2)[nH]1
InChIInChI=1S/C21H26ClN3O2/c1-14-10-15(2)24-20(14)21(27)25-8-6-16(7-9-25)12-19(26)23-13-17-4-3-5-18(22)11-17/h3-5,10-11,16,24H,6-9,12-13H2,1-2H3,(H,23,26)
InChIKeyRDHYPQXOCSZMGX-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.84
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide

N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide (PubChem CID 46330379) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
PubChem CID46330379
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide
SMILESCc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3cccc(Cl)c3)CC2)[nH]1
InChIInChI=1S/C21H26ClN3O2/c1-14-10-15(2)24-20(14)21(27)25-8-6-16(7-9-25)12-19(26)23-13-17-4-3-5-18(22)11-17/h3-5,10-11,16,24H,6-9,12-13H2,1-2H3,(H,23,26)
InChIKeyRDHYPQXOCSZMGX-UHFFFAOYSA-N
XLogP3.84
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide (CID 46330379) is N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide is Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3cccc(Cl)c3)CC2)[nH]1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is RDHYPQXOCSZMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-14-10-15(2)24-20(14)21(27)25-8-6-16(7-9-25)12-19(26)23-13-17-4-3-5-18(22)11-17/h3-5,10-11,16,24H,6-9,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 387.91 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 46330379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).