2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide

C20H23Cl3N2O — CID 3965068

IUPAC2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
SMILESO=C(C(Cl)Cl)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C20H23Cl3N2O/c21-16-7-4-6-15(12-16)13-24-11-5-10-18(24)14-25(20(26)19(22)23)17-8-2-1-3-9-17/h4-7,10-12,17,19H,1-3,8-9,13-14H2
InChIKeyHMQOIGHUWBCJRZ-UHFFFAOYSA-N
MW413.78 g/mol
LogP5.65
Rot. Bonds6

About 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide

2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (PubChem CID 3965068) has the molecular formula C20H23Cl3N2O and a molecular weight of 413.78 g/mol. Its IUPAC name is 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
PubChem CID3965068
Molecular FormulaC20H23Cl3N2O
Molecular Weight413.78 g/mol
Exact Mass412.09
IUPAC Name2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
SMILESO=C(C(Cl)Cl)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C20H23Cl3N2O/c21-16-7-4-6-15(12-16)13-24-11-5-10-18(24)14-25(20(26)19(22)23)17-8-2-1-3-9-17/h4-7,10-12,17,19H,1-3,8-9,13-14H2
InChIKeyHMQOIGHUWBCJRZ-UHFFFAOYSA-N
XLogP5.65
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-phenylbutanamide
CID 3975423
(2R)-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-ethylhexanamide
CID 7330855
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylthiophene-2-carboxamide
CID 42762783
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 4304454
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 5141750
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
CID 3429488
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
N-butan-2-yl-2-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3946261
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?
The IUPAC name of 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide (CID 3965068) is 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?
The canonical SMILES for 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is O=C(C(Cl)Cl)N(Cc1cccn1Cc1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?
The InChIKey is HMQOIGHUWBCJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl3N2O/c21-16-7-4-6-15(12-16)13-24-11-5-10-18(24)14-25(20(26)19(22)23)17-8-2-1-3-9-17/h4-7,10-12,17,19H,1-3,8-9,13-14H2.
What are the key properties of 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide?
2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide has a molecular weight of 413.78 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide is sourced from PubChem (CID 3965068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).