N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide

C26H32N2O2 — CID 5030621

IUPACN-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O2/c1-4-5-6-16-28(26(29)23-14-12-21(2)13-15-23)20-24-10-8-17-27(24)19-22-9-7-11-25(18-22)30-3/h7-15,17-18H,4-6,16,19-20H2,1-3H3
InChIKeyWBQFKEKSSXQQEG-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.69
Rot. Bonds10

About N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide

N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide (PubChem CID 5030621) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide.

Molecular Properties

Compound NameN-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
PubChem CID5030621
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC NameN-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
SMILESCCCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32N2O2/c1-4-5-6-16-28(26(29)23-14-12-21(2)13-15-23)20-24-10-8-17-27(24)19-22-9-7-11-25(18-22)30-3/h7-15,17-18H,4-6,16,19-20H2,1-3H3
InChIKeyWBQFKEKSSXQQEG-UHFFFAOYSA-N
XLogP5.69
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3968837
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3,5-dimethoxy-N-pentylbenzamide
CID 4541290
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 4684225
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
CID 4221112
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
CID 42771285
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 5010882

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide?
The IUPAC name of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide (CID 5030621) is N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide.
What is the SMILES notation for N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide?
The canonical SMILES for N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide is CCCCCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide?
The InChIKey is WBQFKEKSSXQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-5-6-16-28(26(29)23-14-12-21(2)13-15-23)20-24-10-8-17-27(24)19-22-9-7-11-25(18-22)30-3/h7-15,17-18H,4-6,16,19-20H2,1-3H3.
What are the key properties of N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide?
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide has a molecular weight of 404.55 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide is sourced from PubChem (CID 5030621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).