N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide

C26H31N3O3 — CID 58867223

IUPACN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)c3ccc(OC4C=CCCC4)cc3)cc2)C1
InChIInChI=1S/C26H31N3O3/c1-19(30)28(2)23-16-17-29(18-23)22-12-10-21(11-13-22)27-26(31)20-8-14-25(15-9-20)32-24-6-4-3-5-7-24/h4,6,8-15,23-24H,3,5,7,16-18H2,1-2H3,(H,27,31)
InChIKeyXCROEOQMZPSCFY-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.48
Rot. Bonds6

About N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide (PubChem CID 58867223) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide.

Molecular Properties

Compound NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
PubChem CID58867223
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)c3ccc(OC4C=CCCC4)cc3)cc2)C1
InChIInChI=1S/C26H31N3O3/c1-19(30)28(2)23-16-17-29(18-23)22-12-10-21(11-13-22)27-26(31)20-8-14-25(15-9-20)32-24-6-4-3-5-7-24/h4,6,8-15,23-24H,3,5,7,16-18H2,1-2H3,(H,27,31)
InChIKeyXCROEOQMZPSCFY-UHFFFAOYSA-N
XLogP4.48
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
CID 58867337
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
CID 67147935
4-cyclohex-2-en-1-yloxy-N-methyl-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 142931597
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenoxy)piperidine-1-carboxamide
CID 58867051
4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867737
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(6-methyl-4,5-dihydropyridazin-3-yl)oxy]benzamide
CID 90751752
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
CID 157427335

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide?
The IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide (CID 58867223) is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide.
What is the SMILES notation for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide?
The canonical SMILES for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide is CC(=O)N(C)C1CCN(c2ccc(NC(=O)c3ccc(OC4C=CCCC4)cc3)cc2)C1.
What is the InChIKey of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide?
The InChIKey is XCROEOQMZPSCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-19(30)28(2)23-16-17-29(18-23)22-12-10-21(11-13-22)27-26(31)20-8-14-25(15-9-20)32-24-6-4-3-5-7-24/h4,6,8-15,23-24H,3,5,7,16-18H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide?
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide has a molecular weight of 433.55 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide is sourced from PubChem (CID 58867223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).