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

C23H29ClN2O3 — CID 118473329

IUPACN-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(Cl)c1
InChIInChI=1S/C23H29ClN2O3/c1-4-13-28-20-9-10-23(22(24)14-20)26-12-11-21(15-26)29-19-7-5-18(6-8-19)16(2)25-17(3)27/h5-10,14,16,21H,4,11-13,15H2,1-3H3,(H,25,27)/t16-,21?/m0/s1
InChIKeyLYDMMXDXJXSJOZ-BJQOMGFOSA-N
MW416.95 g/mol
LogP4.98
Rot. Bonds8

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

N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473329) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473329
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC NameN-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCOc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(Cl)c1
InChIInChI=1S/C23H29ClN2O3/c1-4-13-28-20-9-10-23(22(24)14-20)26-12-11-21(15-26)29-19-7-5-18(6-8-19)16(2)25-17(3)27/h5-10,14,16,21H,4,11-13,15H2,1-3H3,(H,25,27)/t16-,21?/m0/s1
InChIKeyLYDMMXDXJXSJOZ-BJQOMGFOSA-N
XLogP4.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.98
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-[1-[4-[1-(2-chloro-4-propoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123536154
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473436
N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473417
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473437
N-[(1S)-1-[4-[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473406
N-[(1S)-1-[4-[1-(2-methyl-4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473440
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[1-(2-chloro-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 90301768
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
N-[1-[4-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123691720

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473329) is N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCCOc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(Cl)c1.
What is the InChIKey of N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is LYDMMXDXJXSJOZ-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-4-13-28-20-9-10-23(22(24)14-20)26-12-11-21(15-26)29-19-7-5-18(6-8-19)16(2)25-17(3)27/h5-10,14,16,21H,4,11-13,15H2,1-3H3,(H,25,27)/t16-,21?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 416.95 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).