4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide

C26H29ClN2O — CID 42764279

IUPAC4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CC2)cc1
InChIInChI=1S/C26H29ClN2O/c1-26(2,3)21-12-10-19(11-13-21)25(30)29(22-14-15-22)18-23-8-6-16-28(23)17-20-7-4-5-9-24(20)27/h4-13,16,22H,14-15,17-18H2,1-3H3
InChIKeyBCQUEDMFRIZBOO-UHFFFAOYSA-N
MW420.98 g/mol
LogP6.29
Rot. Bonds6

About 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide

4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide (PubChem CID 42764279) has the molecular formula C26H29ClN2O and a molecular weight of 420.98 g/mol. Its IUPAC name is 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide
PubChem CID42764279
Molecular FormulaC26H29ClN2O
Molecular Weight420.98 g/mol
Exact Mass420.20
IUPAC Name4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CC2)cc1
InChIInChI=1S/C26H29ClN2O/c1-26(2,3)21-12-10-19(11-13-21)25(30)29(22-14-15-22)18-23-8-6-16-28(23)17-20-7-4-5-9-24(20)27/h4-13,16,22H,14-15,17-18H2,1-3H3
InChIKeyBCQUEDMFRIZBOO-UHFFFAOYSA-N
XLogP6.29
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.98
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropyl-2,2-dimethylpropanamide
CID 42764278
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylpropanamide
CID 3980589
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylcyclopentanecarboxamide
CID 3987883
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylfuran-2-carboxamide
CID 3414991
ethyl 2-[[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclopropylcarbamoyl]amino]acetate
CID 42764486
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-4-fluorobenzamide
CID 810218
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3992048
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 5034509
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 4261935
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
CID 5219792

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide?
The IUPAC name of 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide (CID 42764279) is 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide is CC(C)(C)c1ccc(C(=O)N(Cc2cccn2Cc2ccccc2Cl)C2CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide?
The InChIKey is BCQUEDMFRIZBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O/c1-26(2,3)21-12-10-19(11-13-21)25(30)29(22-14-15-22)18-23-8-6-16-28(23)17-20-7-4-5-9-24(20)27/h4-13,16,22H,14-15,17-18H2,1-3H3.
What are the key properties of 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide?
4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide has a molecular weight of 420.98 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclopropylbenzamide is sourced from PubChem (CID 42764279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).