[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone

C21H28N2O2 — CID 121499766

IUPAC[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
SMILESCCCCOc1ccc(C)cc1-c1c[nH]c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C21H28N2O2/c1-3-4-12-25-20-9-8-16(2)13-18(20)17-14-19(22-15-17)21(24)23-10-6-5-7-11-23/h8-9,13-15,22H,3-7,10-12H2,1-2H3
InChIKeyGFKURSQBWQXDKG-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.80
Rot. Bonds6

About [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone

[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone (PubChem CID 121499766) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
PubChem CID121499766
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
SMILESCCCCOc1ccc(C)cc1-c1c[nH]c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C21H28N2O2/c1-3-4-12-25-20-9-8-16(2)13-18(20)17-14-19(22-15-17)21(24)23-10-6-5-7-11-23/h8-9,13-15,22H,3-7,10-12H2,1-2H3
InChIKeyGFKURSQBWQXDKG-UHFFFAOYSA-N
XLogP4.80
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(2-butoxy-5-methylphenyl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 77087048
[4-(5-chloro-2-methoxyphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 119070273
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone
CID 121498462
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
N-(2-butoxy-5-methoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 46441561
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 2-amino-5-methylbenzoate
CID 167961036
2-[methyl-[(4-methylphenyl)methyl]amino]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 26303124
1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93192756
1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
2-(2-butoxy-5-methylphenyl)acetic acid
CID 82051975
1-butoxy-4-methyl-2-[4-(2-methylpropyl)phenyl]benzene
CID 59132679

Frequently Asked Questions

What is the IUPAC name of [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone (CID 121499766) is [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone is CCCCOc1ccc(C)cc1-c1c[nH]c(C(=O)N2CCCCC2)c1.
What is the InChIKey of [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is GFKURSQBWQXDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-3-4-12-25-20-9-8-16(2)13-18(20)17-14-19(22-15-17)21(24)23-10-6-5-7-11-23/h8-9,13-15,22H,3-7,10-12H2,1-2H3.
What are the key properties of [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone?
[4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 340.47 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-butoxy-5-methylphenyl)-1H-pyrrol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 121499766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).