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

C25H29ClN2O — CID 3358975

IUPACN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1C
InChIInChI=1S/C25H29ClN2O/c1-3-4-7-15-28(25(29)24-14-6-5-10-20(24)2)19-23-13-9-16-27(23)18-21-11-8-12-22(26)17-21/h5-6,8-14,16-17H,3-4,7,15,18-19H2,1-2H3
InChIKeyCNRRJBYKRLAOIQ-UHFFFAOYSA-N
MW408.97 g/mol
LogP6.33
Rot. Bonds9

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

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide (PubChem CID 3358975) has the molecular formula C25H29ClN2O and a molecular weight of 408.97 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
PubChem CID3358975
Molecular FormulaC25H29ClN2O
Molecular Weight408.97 g/mol
Exact Mass408.20
IUPAC NameN-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1C
InChIInChI=1S/C25H29ClN2O/c1-3-4-7-15-28(25(29)24-14-6-5-10-20(24)2)19-23-13-9-16-27(23)18-21-11-8-12-22(26)17-21/h5-6,8-14,16-17H,3-4,7,15,18-19H2,1-2H3
InChIKeyCNRRJBYKRLAOIQ-UHFFFAOYSA-N
XLogP6.33
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 56.33
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

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-3-phenylpropanamide
CID 5027042
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-(trifluoromethyl)benzamide
CID 4683403
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]-N-pentyl-2-phenylmethoxyacetamide
CID 3977868
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-nitro-N-pentylbenzamide
CID 5222699
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylcyclobutanecarboxamide
CID 5161057
2,4-dichloro-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4684929
3,4-dichloro-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3672650
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
CID 42771289

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide?
The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide (CID 3358975) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide.
What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide?
The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide is CCCCCN(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccccc1C.
What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide?
The InChIKey is CNRRJBYKRLAOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O/c1-3-4-7-15-28(25(29)24-14-6-5-10-20(24)2)19-23-13-9-16-27(23)18-21-11-8-12-22(26)17-21/h5-6,8-14,16-17H,3-4,7,15,18-19H2,1-2H3.
What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide?
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-pentylbenzamide has a molecular weight of 408.97 g/mol, XLogP of 6.33, 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]-2-methyl-N-pentylbenzamide is sourced from PubChem (CID 3358975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).