[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone

C29H36N2O2 — CID 168947421

IUPAC[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(COCCCCc2c(C(=O)N3CCCC3)cc(-c3cccc(C)c3)n2C)c1
InChIInChI=1S/C29H36N2O2/c1-22-10-8-12-24(18-22)21-33-17-7-4-14-27-26(29(32)31-15-5-6-16-31)20-28(30(27)3)25-13-9-11-23(2)19-25/h8-13,18-20H,4-7,14-17,21H2,1-3H3
InChIKeyWHKADAGNDBJSDZ-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.08
Rot. Bonds9

About [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone

[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 168947421) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID168947421
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cccc(COCCCCc2c(C(=O)N3CCCC3)cc(-c3cccc(C)c3)n2C)c1
InChIInChI=1S/C29H36N2O2/c1-22-10-8-12-24(18-22)21-33-17-7-4-14-27-26(29(32)31-15-5-6-16-31)20-28(30(27)3)25-13-9-11-23(2)19-25/h8-13,18-20H,4-7,14-17,21H2,1-3H3
InChIKeyWHKADAGNDBJSDZ-UHFFFAOYSA-N
XLogP6.08
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.08
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

7-(3-methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
3-[1-methyl-4-[(3R)-3-methyl-5-oxopentanoyl]-5-[4-[(3-methylphenyl)methoxy]butyl]pyrazol-3-yl]benzonitrile
CID 168947533
[1-[2-[(3-methylphenyl)methoxy]benzoyl]piperidin-4-yl]-phenylmethanone
CID 24686333
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
2-[(3-methylphenyl)methoxy]-1-morpholin-4-ylethanone
CID 173269942
[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 52703546
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
[4-[(3-methylphenyl)methylsulfanyl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 163736264

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone (CID 168947421) is [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone is Cc1cccc(COCCCCc2c(C(=O)N3CCCC3)cc(-c3cccc(C)c3)n2C)c1.
What is the InChIKey of [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WHKADAGNDBJSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-22-10-8-12-24(18-22)21-33-17-7-4-14-27-26(29(32)31-15-5-6-16-31)20-28(30(27)3)25-13-9-11-23(2)19-25/h8-13,18-20H,4-7,14-17,21H2,1-3H3.
What are the key properties of [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 444.62 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(3-methylphenyl)-2-[4-[(3-methylphenyl)methoxy]butyl]pyrrol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 168947421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).