4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide

C21H25ClN2O2 — CID 4000816

IUPAC4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-2-3-15-26-17-11-9-16(10-12-17)21(25)23-19-8-6-7-18(22)20(19)24-13-4-5-14-24/h6-12H,2-5,13-15H2,1H3,(H,23,25)
InChIKeyGNEDQTPATRKXSS-UHFFFAOYSA-N
MW372.90 g/mol
LogP5.37
Rot. Bonds7

About 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide

4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 4000816) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide
PubChem CID4000816
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-2-3-15-26-17-11-9-16(10-12-17)21(25)23-19-8-6-7-18(22)20(19)24-13-4-5-14-24/h6-12H,2-5,13-15H2,1H3,(H,23,25)
InChIKeyGNEDQTPATRKXSS-UHFFFAOYSA-N
XLogP5.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.90
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-chloro-2-piperidin-1-ylphenyl)-4-methylbenzamide
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N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
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N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-fluorobenzamide
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N-(3-chloro-2-piperidin-1-ylphenyl)benzamide
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4-(2-butoxyethoxy)-N-(2,3-dichlorophenyl)benzamide
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4-pentoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4935150
4-butoxy-N-(2,4,5-trichlorophenyl)benzamide
CID 4936163
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
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CID 4297017

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide (CID 4000816) is 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide is CCCCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCC2)cc1.
What is the InChIKey of 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is GNEDQTPATRKXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-2-3-15-26-17-11-9-16(10-12-17)21(25)23-19-8-6-7-18(22)20(19)24-13-4-5-14-24/h6-12H,2-5,13-15H2,1H3,(H,23,25).
What are the key properties of 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide?
4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 372.90 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3-chloro-2-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 4000816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).