N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide

C21H30N2O2 — CID 16672925

IUPACN-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
SMILESCCCN1C[C@H](NC(=O)C2CC=CCC2)[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C21H30N2O2/c1-3-13-23-14-19(16-9-11-18(25-2)12-10-16)20(15-23)22-21(24)17-7-5-4-6-8-17/h4-5,9-12,17,19-20H,3,6-8,13-15H2,1-2H3,(H,22,24)/t17?,19-,20+/m1/s1
InChIKeyDXNLEZMLMFJLPC-GQXIWKRZSA-N
MW342.48 g/mol
LogP3.35
Rot. Bonds6

About N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide

N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 16672925) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
PubChem CID16672925
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide
SMILESCCCN1C[C@H](NC(=O)C2CC=CCC2)[C@@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C21H30N2O2/c1-3-13-23-14-19(16-9-11-18(25-2)12-10-16)20(15-23)22-21(24)17-7-5-4-6-8-17/h4-5,9-12,17,19-20H,3,6-8,13-15H2,1-2H3,(H,22,24)/t17?,19-,20+/m1/s1
InChIKeyDXNLEZMLMFJLPC-GQXIWKRZSA-N
XLogP3.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 46967360
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
N'-(cyclohex-3-ene-1-carbonyl)-4-methoxybenzohydrazide
CID 2843839
N-[[1-(4-methoxyphenyl)cyclopentyl]methyl]cyclohex-3-ene-1-carboxamide
CID 71796620
N-[(3S,4R)-1-[(4-acetamidophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70735692
N'-[2-(4-methoxyanilino)acetyl]cyclohex-3-ene-1-carbohydrazide
CID 18140071
(1R)-N-(2,4-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 51469355
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(1-propylpiperidin-4-yl)piperidine-3-carboxamide
CID 9293273
N-[(3S,4R)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
CID 70719516
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
2-[(3S,4R)-3-[(4-fluorophenyl)carbamoylamino]-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 138525291
N-[4-(4-methoxyphenyl)-1-(2-propylsulfanylacetyl)pyrrolidin-3-yl]acetamide
CID 78087482

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide (CID 16672925) is N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide is CCCN1C[C@H](NC(=O)C2CC=CCC2)[C@@H](c2ccc(OC)cc2)C1.
What is the InChIKey of N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is DXNLEZMLMFJLPC-GQXIWKRZSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-13-23-14-19(16-9-11-18(25-2)12-10-16)20(15-23)22-21(24)17-7-5-4-6-8-17/h4-5,9-12,17,19-20H,3,6-8,13-15H2,1-2H3,(H,22,24)/t17?,19-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide?
N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 342.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(4-methoxyphenyl)-1-propylpyrrolidin-3-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 16672925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).