N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide

C22H28N2O3 — CID 71450414

IUPACN-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide
SMILESCCCCOc1cc(NC(=O)N2CCCC2c2ccccc2)ccc1OC
InChIInChI=1S/C22H28N2O3/c1-3-4-15-27-21-16-18(12-13-20(21)26-2)23-22(25)24-14-8-11-19(24)17-9-6-5-7-10-17/h5-7,9-10,12-13,16,19H,3-4,8,11,14-15H2,1-2H3,(H,23,25)
InChIKeyIZLVKYNEGPGURX-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.24
Rot. Bonds7

About N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide

N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide (PubChem CID 71450414) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide
PubChem CID71450414
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide
SMILESCCCCOc1cc(NC(=O)N2CCCC2c2ccccc2)ccc1OC
InChIInChI=1S/C22H28N2O3/c1-3-4-15-27-21-16-18(12-13-20(21)26-2)23-22(25)24-14-8-11-19(24)17-9-6-5-7-10-17/h5-7,9-10,12-13,16,19H,3-4,8,11,14-15H2,1-2H3,(H,23,25)
InChIKeyIZLVKYNEGPGURX-UHFFFAOYSA-N
XLogP5.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.24
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

1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
1-(M-Anisyl)-3-benzylurea
CID 2822865
3-(M-Anisyl)-1,1-dibenzylurea
CID 3411091
1-(2,3-dihydro-1H-inden-5-yl)-3-(3,4-dimethoxyphenyl)urea
CID 6465440
1-[2-(4-Methoxy-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11025578
1-(1-Benzyl-propyl)-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 11760541
1-(3,5-Difluorophenyl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]imidazolidin-2-one
CID 44404623
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
N-(3,4-dimethoxyphenyl)azepane-1-carboxamide
CID 971960
N-[2-(4-chlorophenyl)ethyl]-N'-(3,4-dimethoxyphenyl)urea
CID 972007
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N-benzyl-N-(2-cyanoethyl)-N'-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 2812719

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide?
The IUPAC name of N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide (CID 71450414) is N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide is CCCCOc1cc(NC(=O)N2CCCC2c2ccccc2)ccc1OC.
What is the InChIKey of N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide?
The InChIKey is IZLVKYNEGPGURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-4-15-27-21-16-18(12-13-20(21)26-2)23-22(25)24-14-8-11-19(24)17-9-6-5-7-10-17/h5-7,9-10,12-13,16,19H,3-4,8,11,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide?
N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxy-4-methoxyphenyl)-2-phenylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71450414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).