(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

C26H40N4O5 — CID 42463193

IUPAC(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCOc1ccccc1OCC(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(CCN(C)C)C2=O)CC1
InChIInChI=1S/C26H40N4O5/c1-19(2)10-13-26(24(32)30(25(33)27-26)17-16-28(3)4)20-11-14-29(15-12-20)23(31)18-35-22-9-7-6-8-21(22)34-5/h6-9,19-20H,10-18H2,1-5H3,(H,27,33)/t26-/m0/s1
InChIKeyRZEHHFGHSZEXAD-SANMLTNESA-N
MW488.63 g/mol
LogP2.60
Rot. Bonds11

About (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione

(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (PubChem CID 42463193) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
PubChem CID42463193
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Name(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
SMILESCOc1ccccc1OCC(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(CCN(C)C)C2=O)CC1
InChIInChI=1S/C26H40N4O5/c1-19(2)10-13-26(24(32)30(25(33)27-26)17-16-28(3)4)20-11-14-29(15-12-20)23(31)18-35-22-9-7-6-8-21(22)34-5/h6-9,19-20H,10-18H2,1-5H3,(H,27,33)/t26-/m0/s1
InChIKeyRZEHHFGHSZEXAD-SANMLTNESA-N
XLogP2.60
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(2-pyridin-2-ylsulfanylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 42247873
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione
CID 42325340
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26283088
(5R)-3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-[2-(2,4,6-trifluorophenyl)acetyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26341080
3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 118756780
3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45250817
(5R)-3-[(4-fluorophenyl)methyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 42331802
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42383095
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26281178
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(2-fluorobenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42465176
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 162633633
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 119105498

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione (CID 42463193) is (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is COc1ccccc1OCC(=O)N1CCC([C@]2(CCC(C)C)NC(=O)N(CCN(C)C)C2=O)CC1.
What is the InChIKey of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
The InChIKey is RZEHHFGHSZEXAD-SANMLTNESA-N. The full InChI is InChI=1S/C26H40N4O5/c1-19(2)10-13-26(24(32)30(25(33)27-26)17-16-28(3)4)20-11-14-29(15-12-20)23(31)18-35-22-9-7-6-8-21(22)34-5/h6-9,19-20H,10-18H2,1-5H3,(H,27,33)/t26-/m0/s1.
What are the key properties of (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione?
(5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione has a molecular weight of 488.63 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(dimethylamino)ethyl]-5-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-4-yl]-5-(3-methylbutyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42463193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).