(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one

C25H31NO2 — CID 134928562

IUPAC(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one
SMILESC[C@@H](C(=O)C1OC1C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO2/c1-19(23(27)25-24(28-25)22-15-9-4-10-16-22)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-3,5-8,11-14,19,22,24-25H,4,9-10,15-18H2,1H3/t19-,24?,25?/m0/s1
InChIKeyKHGYSJYQWAHWRW-CCYWVKEMSA-N
MW377.53 g/mol
LogP4.99
Rot. Bonds8

About (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one

(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one (PubChem CID 134928562) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one
PubChem CID134928562
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one
SMILESC[C@@H](C(=O)C1OC1C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO2/c1-19(23(27)25-24(28-25)22-15-9-4-10-16-22)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-3,5-8,11-14,19,22,24-25H,4,9-10,15-18H2,1H3/t19-,24?,25?/m0/s1
InChIKeyKHGYSJYQWAHWRW-CCYWVKEMSA-N
XLogP4.99
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 10595423
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(2R)-2-(dibenzylamino)propanoic acid
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2-amino-N-benzyl-N-propan-2-ylcyclohexane-1-carboxamide
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1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
N-benzyl-N-propan-2-ylacetamide
CID 23534449
2-[[benzyl(propan-2-yl)amino]methyl]cycloheptan-1-amine
CID 62616237
N-benzyl-1-methylsulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 110700192
N-benzyl-N-propan-2-yloxane-3-carboxamide
CID 110855554

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one?
The IUPAC name of (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one (CID 134928562) is (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one.
What is the SMILES notation for (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one?
The canonical SMILES for (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one is C[C@@H](C(=O)C1OC1C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one?
The InChIKey is KHGYSJYQWAHWRW-CCYWVKEMSA-N. The full InChI is InChI=1S/C25H31NO2/c1-19(23(27)25-24(28-25)22-15-9-4-10-16-22)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-3,5-8,11-14,19,22,24-25H,4,9-10,15-18H2,1H3/t19-,24?,25?/m0/s1.
What are the key properties of (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one?
(2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one has a molecular weight of 377.53 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-cyclohexyloxiran-2-yl)-2-(dibenzylamino)propan-1-one is sourced from PubChem (CID 134928562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).