N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H30N2O3 — CID 118473417

IUPACN-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIInChI=1S/C24H30N2O3/c1-16-14-22(28-21-8-9-21)10-11-24(16)26-13-12-23(15-26)29-20-6-4-19(5-7-20)17(2)25-18(3)27/h4-7,10-11,14,17,21,23H,8-9,12-13,15H2,1-3H3,(H,25,27)/t17-,23-/m0/s1
InChIKeyMJHBKHWHZRMWAK-SBUREZEXSA-N
MW394.52 g/mol
LogP4.39
Rot. Bonds7

About N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473417) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473417
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC4CC4)cc3C)C2)cc1
InChIInChI=1S/C24H30N2O3/c1-16-14-22(28-21-8-9-21)10-11-24(16)26-13-12-23(15-26)29-20-6-4-19(5-7-20)17(2)25-18(3)27/h4-7,10-11,14,17,21,23H,8-9,12-13,15H2,1-3H3,(H,25,27)/t17-,23-/m0/s1
InChIKeyMJHBKHWHZRMWAK-SBUREZEXSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(2-methyl-4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473440
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[(1S)-1-[4-[(3R)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]propanamide
CID 118473246
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473436
N-[(1S)-1-[4-[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473406
1-(4-cyclopropyloxy-2-methylphenyl)-3-[4-[(2R)-4-methylpent-4-en-2-yl]phenoxy]pyrrolidine
CID 161083204
N-[1-[4-[1-[2-fluoro-4-(oxolan-3-yloxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123701770
N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473329
N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473417) is N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccc(OC4CC4)cc3C)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MJHBKHWHZRMWAK-SBUREZEXSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-16-14-22(28-21-8-9-21)10-11-24(16)26-13-12-23(15-26)29-20-6-4-19(5-7-20)17(2)25-18(3)27/h4-7,10-11,14,17,21,23H,8-9,12-13,15H2,1-3H3,(H,25,27)/t17-,23-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).