1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol

C22H33NO4 — CID 21416658

IUPAC1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
SMILESCCOC(CN(CC(O)COc1cccc2ccccc12)C(C)C)OCC
InChIInChI=1S/C22H33NO4/c1-5-25-22(26-6-2)15-23(17(3)4)14-19(24)16-27-21-13-9-11-18-10-7-8-12-20(18)21/h7-13,17,19,22,24H,5-6,14-16H2,1-4H3
InChIKeyRJWBKGYUJXWJIS-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.69
Rot. Bonds12

About 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol

1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 21416658) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
PubChem CID21416658
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
SMILESCCOC(CN(CC(O)COc1cccc2ccccc12)C(C)C)OCC
InChIInChI=1S/C22H33NO4/c1-5-25-22(26-6-2)15-23(17(3)4)14-19(24)16-27-21-13-9-11-18-10-7-8-12-20(18)21/h7-13,17,19,22,24H,5-6,14-16H2,1-4H3
InChIKeyRJWBKGYUJXWJIS-UHFFFAOYSA-N
XLogP3.69
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
CID 110929469
(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 54556253
1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 162641225
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
4-(dihydroxyamino)oxy-N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylbutanamide
CID 89013616
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
CID 110929665
3-[[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 122018992
1-(butan-2-ylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 20517366
1-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-(2-phenylethyl)-1-propan-2-ylurea
CID 52521276
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol (CID 21416658) is 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol is CCOC(CN(CC(O)COc1cccc2ccccc12)C(C)C)OCC.
What is the InChIKey of 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is RJWBKGYUJXWJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-5-25-22(26-6-2)15-23(17(3)4)14-19(24)16-27-21-13-9-11-18-10-7-8-12-20(18)21/h7-13,17,19,22,24H,5-6,14-16H2,1-4H3.
What are the key properties of 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 375.51 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 21416658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).