2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide

C18H21Cl3N2O — CID 4020577

IUPAC2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)C(Cl)Cl
InChIInChI=1S/C18H21Cl3N2O/c1-13(2)10-23(18(24)17(20)21)12-15-7-5-9-22(15)11-14-6-3-4-8-16(14)19/h3-9,13,17H,10-12H2,1-2H3
InChIKeyXAOSENWHUNVFQX-UHFFFAOYSA-N
MW387.74 g/mol
LogP4.98
Rot. Bonds7

About 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide

2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide (PubChem CID 4020577) has the molecular formula C18H21Cl3N2O and a molecular weight of 387.74 g/mol. Its IUPAC name is 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
PubChem CID4020577
Molecular FormulaC18H21Cl3N2O
Molecular Weight387.74 g/mol
Exact Mass386.07
IUPAC Name2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)C(Cl)Cl
InChIInChI=1S/C18H21Cl3N2O/c1-13(2)10-23(18(24)17(20)21)12-15-7-5-9-22(15)11-14-6-3-4-8-16(14)19/h3-9,13,17H,10-12H2,1-2H3
InChIKeyXAOSENWHUNVFQX-UHFFFAOYSA-N
XLogP4.98
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.74
LogP ≤ 54.98
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

2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)propanamide
CID 5029187
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)benzamide
CID 42764260
2-[acetyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4691678
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-[dimethylcarbamoyl(ethyl)amino]-N-(2-methylpropyl)acetamide
CID 3613982
3-butyl-1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(2-methylpropyl)urea
CID 5110049
4-chloro-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4649921
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3359110
(2S)-N-[(2R)-butan-2-yl]-2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 7330620
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 4575195
2-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 3300886
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-ethyloctanamide
CID 3278411
3-bromo-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3913900

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide (CID 4020577) is 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide is CC(C)CN(Cc1cccn1Cc1ccccc1Cl)C(=O)C(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
The InChIKey is XAOSENWHUNVFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl3N2O/c1-13(2)10-23(18(24)17(20)21)12-15-7-5-9-22(15)11-14-6-3-4-8-16(14)19/h3-9,13,17H,10-12H2,1-2H3.
What are the key properties of 2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide?
2,2-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide has a molecular weight of 387.74 g/mol, XLogP of 4.98, 7 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-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 4020577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).