(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine

C20H29N3O — CID 129400645

IUPAC(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H29N3O/c1-3-23-14-13-21-20(23)19-18(10-7-15-24-19)22-16(2)11-12-17-8-5-4-6-9-17/h4-6,8-9,13-14,16,18-19,22H,3,7,10-12,15H2,1-2H3/t16-,18-,19-/m0/s1
InChIKeyDUSIGRRZMWAVGI-WDSOQIARSA-N
MW327.47 g/mol
LogP3.73
Rot. Bonds7

About (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine (PubChem CID 129400645) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine
PubChem CID129400645
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine
SMILESCCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C20H29N3O/c1-3-23-14-13-21-20(23)19-18(10-7-15-24-19)22-16(2)11-12-17-8-5-4-6-9-17/h4-6,8-9,13-14,16,18-19,22H,3,7,10-12,15H2,1-2H3/t16-,18-,19-/m0/s1
InChIKeyDUSIGRRZMWAVGI-WDSOQIARSA-N
XLogP3.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine?
The IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine (CID 129400645) is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine is CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H](C)CCc1ccccc1.
What is the InChIKey of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine?
The InChIKey is DUSIGRRZMWAVGI-WDSOQIARSA-N. The full InChI is InChI=1S/C20H29N3O/c1-3-23-14-13-21-20(23)19-18(10-7-15-24-19)22-16(2)11-12-17-8-5-4-6-9-17/h4-6,8-9,13-14,16,18-19,22H,3,7,10-12,15H2,1-2H3/t16-,18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine?
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine has a molecular weight of 327.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]oxan-3-amine is sourced from PubChem (CID 129400645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).