1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol

C13H17ClN4O3 — CID 168638208

IUPAC1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol
SMILESOC(CCl)CNc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C13H17ClN4O3/c14-7-9(19)8-15-10-1-2-11(13-12(10)16-21-17-13)18-3-5-20-6-4-18/h1-2,9,15,19H,3-8H2
InChIKeyNCZRQTWWIYCESQ-UHFFFAOYSA-N
MW312.76 g/mol
LogP1.07
Rot. Bonds5

About 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol

1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol (PubChem CID 168638208) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol
PubChem CID168638208
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol
SMILESOC(CCl)CNc1ccc(N2CCOCC2)c2nonc12
InChIInChI=1S/C13H17ClN4O3/c14-7-9(19)8-15-10-1-2-11(13-12(10)16-21-17-13)18-3-5-20-6-4-18/h1-2,9,15,19H,3-8H2
InChIKeyNCZRQTWWIYCESQ-UHFFFAOYSA-N
XLogP1.07
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol with MolForge

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Related Compounds

N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765
1-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-3-prop-2-enylthiourea
CID 17266654
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)cyclopentanecarboxamide
CID 752810
1-cyclopropyl-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17380861
(2S)-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)-2-phenylbutanamide
CID 27519968
5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
CID 168637689
1-(4-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)urea
CID 2954287
2-methyl-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17173694
4-methoxy-N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)benzamide
CID 17174256
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pyridine-3-carboxamide
CID 17173598
1-(3-fluorophenyl)-3-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)thiourea
CID 17378320
(1S,2R,3S,4R)-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51706351

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol (CID 168638208) is 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol is OC(CCl)CNc1ccc(N2CCOCC2)c2nonc12.
What is the InChIKey of 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol?
The InChIKey is NCZRQTWWIYCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c14-7-9(19)8-15-10-1-2-11(13-12(10)16-21-17-13)18-3-5-20-6-4-18/h1-2,9,15,19H,3-8H2.
What are the key properties of 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol?
1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol has a molecular weight of 312.76 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)amino]propan-2-ol is sourced from PubChem (CID 168638208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).