2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide

C25H27N3O3 — CID 144603152

IUPAC2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
SMILESC=C(NC(=O)CC#N)c1ccc(O[C@@H]2CCN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-17-15-22(30-21-7-8-21)9-10-24(17)28-14-12-23(16-28)31-20-5-3-19(4-6-20)18(2)27-25(29)11-13-26/h3-6,9-10,15,21,23H,2,7-8,11-12,14,16H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyLSLOFBYEDDCUEX-HSZRJFAPSA-N
MW417.51 g/mol
LogP4.19
Rot. Bonds8

About 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide

2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide (PubChem CID 144603152) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
PubChem CID144603152
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
SMILESC=C(NC(=O)CC#N)c1ccc(O[C@@H]2CCN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIInChI=1S/C25H27N3O3/c1-17-15-22(30-21-7-8-21)9-10-24(17)28-14-12-23(16-28)31-20-5-3-19(4-6-20)18(2)27-25(29)11-13-26/h3-6,9-10,15,21,23H,2,7-8,11-12,14,16H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyLSLOFBYEDDCUEX-HSZRJFAPSA-N
XLogP4.19
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 118473246
1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine
CID 161083204
N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473417
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[(1S)-1-[4-[1-(2-methyl-4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473440
N-[1-[4-[1-[2-[2-cyanoethyl(methyl)amino]-3H-azepin-7-yl]pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide
CID 123149567
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
5-chloro-N-[1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethenyl]-1-methylpyrazole-4-carboxamide
CID 144603220

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
The IUPAC name of 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide (CID 144603152) is 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
The canonical SMILES for 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide is C=C(NC(=O)CC#N)c1ccc(O[C@@H]2CCN(c3ccc(OC4CC4)cc3C)C2)cc1.
What is the InChIKey of 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
The InChIKey is LSLOFBYEDDCUEX-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-15-22(30-21-7-8-21)9-10-24(17)28-14-12-23(16-28)31-20-5-3-19(4-6-20)18(2)27-25(29)11-13-26/h3-6,9-10,15,21,23H,2,7-8,11-12,14,16H2,1H3,(H,27,29)/t23-/m1/s1.
What are the key properties of 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide?
2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethenyl]acetamide is sourced from PubChem (CID 144603152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).