(3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol

C19H28N4O2 — CID 56910759

IUPAC(3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
SMILESCCc1cccc(OCCN(C)[C@H]2CN(Cc3ncc[nH]3)C[C@@H]2O)c1
InChIInChI=1S/C19H28N4O2/c1-3-15-5-4-6-16(11-15)25-10-9-22(2)17-12-23(13-18(17)24)14-19-20-7-8-21-19/h4-8,11,17-18,24H,3,9-10,12-14H2,1-2H3,(H,20,21)/t17-,18-/m0/s1
InChIKeyROZDYBQQAZUFJW-ROUUACIJSA-N
MW344.46 g/mol
LogP1.53
Rot. Bonds8

About (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol

(3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 56910759) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
PubChem CID56910759
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
SMILESCCc1cccc(OCCN(C)[C@H]2CN(Cc3ncc[nH]3)C[C@@H]2O)c1
InChIInChI=1S/C19H28N4O2/c1-3-15-5-4-6-16(11-15)25-10-9-22(2)17-12-23(13-18(17)24)14-19-20-7-8-21-19/h4-8,11,17-18,24H,3,9-10,12-14H2,1-2H3,(H,20,21)/t17-,18-/m0/s1
InChIKeyROZDYBQQAZUFJW-ROUUACIJSA-N
XLogP1.53
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol (CID 56910759) is (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol is CCc1cccc(OCCN(C)[C@H]2CN(Cc3ncc[nH]3)C[C@@H]2O)c1.
What is the InChIKey of (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is ROZDYBQQAZUFJW-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-3-15-5-4-6-16(11-15)25-10-9-22(2)17-12-23(13-18(17)24)14-19-20-7-8-21-19/h4-8,11,17-18,24H,3,9-10,12-14H2,1-2H3,(H,20,21)/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
(3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 344.46 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[2-(3-ethylphenoxy)ethyl-methylamino]-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 56910759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).