N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide

C21H27ClN2O — CID 4304454

IUPACN-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
SMILESCC(C)(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C21H27ClN2O/c1-21(2,3)24(20(25)17-8-5-9-17)15-19-11-6-12-23(19)14-16-7-4-10-18(22)13-16/h4,6-7,10-13,17H,5,8-9,14-15H2,1-3H3
InChIKeyJONGXSDACMSEKL-UHFFFAOYSA-N
MW358.91 g/mol
LogP5.12
Rot. Bonds5

About N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide

N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide (PubChem CID 4304454) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
PubChem CID4304454
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC NameN-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
SMILESCC(C)(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C21H27ClN2O/c1-21(2,3)24(20(25)17-8-5-9-17)15-19-11-6-12-23(19)14-16-7-4-10-18(22)13-16/h4,6-7,10-13,17H,5,8-9,14-15H2,1-3H3
InChIKeyJONGXSDACMSEKL-UHFFFAOYSA-N
XLogP5.12
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.91
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylcyclopentanecarboxamide
CID 3594954
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810323
N-[(2S)-butan-2-yl]-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 810447
2,2-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3965068
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-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-cyclohexylthiophene-2-carboxamide
CID 42762783
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-cyclohexyl-3-(4-propan-2-ylphenyl)urea
CID 42762849
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-cyclohexyl-1-(2-methylpropyl)urea
CID 3429488

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
The IUPAC name of N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide (CID 4304454) is N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide.
What is the SMILES notation for N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
The canonical SMILES for N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide is CC(C)(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1.
What is the InChIKey of N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
The InChIKey is JONGXSDACMSEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O/c1-21(2,3)24(20(25)17-8-5-9-17)15-19-11-6-12-23(19)14-16-7-4-10-18(22)13-16/h4,6-7,10-13,17H,5,8-9,14-15H2,1-3H3.
What are the key properties of N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide?
N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide has a molecular weight of 358.91 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide is sourced from PubChem (CID 4304454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).