N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide

C20H23ClN2O — CID 810323

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C20H23ClN2O/c1-2-11-23(20(24)17-7-4-8-17)15-19-10-5-12-22(19)14-16-6-3-9-18(21)13-16/h2-3,5-6,9-10,12-13,17H,1,4,7-8,11,14-15H2
InChIKeyNKJIOZGVEGVOCA-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.50
Rot. Bonds7

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide (PubChem CID 810323) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
PubChem CID810323
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
SMILESC=CCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C20H23ClN2O/c1-2-11-23(20(24)17-7-4-8-17)15-19-10-5-12-22(19)14-16-6-3-9-18(21)13-16/h2-3,5-6,9-10,12-13,17H,1,4,7-8,11,14-15H2
InChIKeyNKJIOZGVEGVOCA-UHFFFAOYSA-N
XLogP4.50
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810182
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263
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-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 4304454
1-[(3-chlorophenyl)methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide
CID 1096606
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-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 5005716
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-methoxyacetamide
CID 3972757
2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 4556688
2-chloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylpropanamide
CID 3532882

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide (CID 810323) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide is C=CCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
The InChIKey is NKJIOZGVEGVOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-2-11-23(20(24)17-7-4-8-17)15-19-10-5-12-22(19)14-16-6-3-9-18(21)13-16/h2-3,5-6,9-10,12-13,17H,1,4,7-8,11,14-15H2.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide has a molecular weight of 342.87 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide is sourced from PubChem (CID 810323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).