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

C22H29ClN2O — CID 5161057

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C22H29ClN2O/c1-2-3-4-13-25(22(26)19-9-6-10-19)17-21-12-7-14-24(21)16-18-8-5-11-20(23)15-18/h5,7-8,11-12,14-15,19H,2-4,6,9-10,13,16-17H2,1H3
InChIKeyHXRIJCJFXOOJOB-UHFFFAOYSA-N
MW372.94 g/mol
LogP5.51
Rot. Bonds9

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

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide (PubChem CID 5161057) has the molecular formula C22H29ClN2O and a molecular weight of 372.94 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
PubChem CID5161057
Molecular FormulaC22H29ClN2O
Molecular Weight372.94 g/mol
Exact Mass372.20
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1
InChIInChI=1S/C22H29ClN2O/c1-2-3-4-13-25(22(26)19-9-6-10-19)17-21-12-7-14-24(21)16-18-8-5-11-20(23)15-18/h5,7-8,11-12,14-15,19H,2-4,6,9-10,13,16-17H2,1H3
InChIKeyHXRIJCJFXOOJOB-UHFFFAOYSA-N
XLogP5.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.94
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-prop-2-enylcyclobutanecarboxamide
CID 810323
N-tert-butyl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]cyclobutanecarboxamide
CID 4304454
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylcyclobutanecarboxamide
CID 42664397
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5027042
3-chloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-dimethyl-N-pentylpropanamide
CID 3518133
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
CID 3358975
N-butyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 42763441
3-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3931866
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-fluoro-N-pentylbenzamide
CID 4212490
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylmethoxyacetamide
CID 3977868
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 N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide (CID 5161057) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)C1CCC1.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide?
The InChIKey is HXRIJCJFXOOJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O/c1-2-3-4-13-25(22(26)19-9-6-10-19)17-21-12-7-14-24(21)16-18-8-5-11-20(23)15-18/h5,7-8,11-12,14-15,19H,2-4,6,9-10,13,16-17H2,1H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide has a molecular weight of 372.94 g/mol, XLogP of 5.51, 9 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-pentylcyclobutanecarboxamide is sourced from PubChem (CID 5161057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).