1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C23H25ClN2O3 — CID 46014398

IUPAC1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccccc1)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H25ClN2O3/c1-2-12-28-17-21(27)15-26(14-18-6-4-3-5-7-18)16-22-13-23(25-29-22)19-8-10-20(24)11-9-19/h1,3-11,21-22,27H,12-17H2
InChIKeyNBQITXLQAONDQJ-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.35
Rot. Bonds10

About 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46014398) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46014398
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1ccccc1)CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H25ClN2O3/c1-2-12-28-17-21(27)15-26(14-18-6-4-3-5-7-18)16-22-13-23(25-29-22)19-8-10-20(24)11-9-19/h1,3-11,21-22,27H,12-17H2
InChIKeyNBQITXLQAONDQJ-UHFFFAOYSA-N
XLogP3.35
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728451
1-[(3-chlorophenyl)methyl-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014422
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712
(2S)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629340
(2R)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629339
(2R)-1-[(3-methoxyphenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98629438
(2S)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93177246
(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177561
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306
(2S)-1-[benzyl-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 98629401
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-methoxypropan-2-ol
CID 98629576
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 46014400

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46014398) is 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1ccccc1)CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is NBQITXLQAONDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-2-12-28-17-21(27)15-26(14-18-6-4-3-5-7-18)16-22-13-23(25-29-22)19-8-10-20(24)11-9-19/h1,3-11,21-22,27H,12-17H2.
What are the key properties of 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 412.92 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46014398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).