1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol

C29H33NO4 — CID 162641225

IUPAC1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
SMILES[2H]C([2H])([2H])C([2H])(N(CC(O)COc1cccc2ccccc12)CC(O)COc1cccc2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C29H33NO4/c1-21(2)30(17-24(31)19-33-28-15-7-11-22-9-3-5-13-26(22)28)18-25(32)20-34-29-16-8-12-23-10-4-6-14-27(23)29/h3-16,21,24-25,31-32H,17-20H2,1-2H3/i1D3,2D3,21D
InChIKeyMKZHJJQCUIZEDE-PRCNHKIYSA-N
MW466.63 g/mol
LogP4.88
Rot. Bonds13

About 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol

1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 162641225) has the molecular formula C29H33NO4 and a molecular weight of 466.63 g/mol. Its IUPAC name is 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
PubChem CID162641225
Molecular FormulaC29H33NO4
Molecular Weight466.63 g/mol
Exact Mass466.28
IUPAC Name1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
SMILES[2H]C([2H])([2H])C([2H])(N(CC(O)COc1cccc2ccccc12)CC(O)COc1cccc2ccccc12)C([2H])([2H])[2H]
InChIInChI=1S/C29H33NO4/c1-21(2)30(17-24(31)19-33-28-15-7-11-22-9-3-5-13-26(22)28)18-25(32)20-34-29-16-8-12-23-10-4-6-14-27(23)29/h3-16,21,24-25,31-32H,17-20H2,1-2H3/i1D3,2D3,21D
InChIKeyMKZHJJQCUIZEDE-PRCNHKIYSA-N
XLogP4.88
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol with MolForge

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Related Compounds

2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
CID 110929469
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 21416658
(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 54556253
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
CID 110929665
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
1-[N-(2-hydroxyethyl)anilino]-3-naphthalen-1-yloxypropan-2-ol
CID 138959459
2-deuterio-1-naphthalen-1-yloxy-3-(1,1,1-trideuteriopropan-2-ylamino)propan-2-ol
CID 25143740
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
4-(dihydroxyamino)oxy-N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylbutanamide
CID 89013616
(1-hydroxy-2-naphthalen-1-yloxyethyl)-propan-2-ylazanium chloride
CID 18529256
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of 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) is 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol is [2H]C([2H])([2H])C([2H])(N(CC(O)COc1cccc2ccccc12)CC(O)COc1cccc2ccccc12)C([2H])([2H])[2H].
What is the InChIKey of 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is MKZHJJQCUIZEDE-PRCNHKIYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-21(2)30(17-24(31)19-33-28-15-7-11-22-9-3-5-13-26(22)28)18-25(32)20-34-29-16-8-12-23-10-4-6-14-27(23)29/h3-16,21,24-25,31-32H,17-20H2,1-2H3/i1D3,2D3,21D.
What are the key properties of 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol?
1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 466.63 g/mol, XLogP of 4.88, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 162641225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).