[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate

C21H33N3O6 — CID 70351672

IUPAC[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate
SMILESCC(C)NCC(O)COc1ccccc1CC(=O)NCC1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C21H33N3O6/c1-15(2)22-13-18(25)14-29-19-9-5-3-7-16(19)11-21(26)23-12-17-8-4-6-10-20(17)30-24(27)28/h3,5,7,9,15,17-18,20,22,25H,4,6,8,10-14H2,1-2H3,(H,23,26)
InChIKeyDDZCUEWQUFYBPI-UHFFFAOYSA-N
MW423.51 g/mol
LogP1.85
Rot. Bonds12

About [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate

[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate (PubChem CID 70351672) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate.

Molecular Properties

Compound Name[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate
PubChem CID70351672
Molecular FormulaC21H33N3O6
Molecular Weight423.51 g/mol
Exact Mass423.24
IUPAC Name[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate
SMILESCC(C)NCC(O)COc1ccccc1CC(=O)NCC1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C21H33N3O6/c1-15(2)22-13-18(25)14-29-19-9-5-3-7-16(19)11-21(26)23-12-17-8-4-6-10-20(17)30-24(27)28/h3,5,7,9,15,17-18,20,22,25H,4,6,8,10-14H2,1-2H3,(H,23,26)
InChIKeyDDZCUEWQUFYBPI-UHFFFAOYSA-N
XLogP1.85
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 21397664
[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate
CID 150042807
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
CID 21253509
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
1-[2-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14029276
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 21124908
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 21124907
1-[2-(2-methoxyethoxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 23471036
1-[2-(2,3-dibromopropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 11329315
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate?
The IUPAC name of [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate (CID 70351672) is [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate.
What is the SMILES notation for [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate?
The canonical SMILES for [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate is CC(C)NCC(O)COc1ccccc1CC(=O)NCC1CCCCC1O[N+](=O)[O-].
What is the InChIKey of [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate?
The InChIKey is DDZCUEWQUFYBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-15(2)22-13-18(25)14-29-19-9-5-3-7-16(19)11-21(26)23-12-17-8-4-6-10-20(17)30-24(27)28/h3,5,7,9,15,17-18,20,22,25H,4,6,8,10-14H2,1-2H3,(H,23,26).
What are the key properties of [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate?
[2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate has a molecular weight of 423.51 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate is sourced from PubChem (CID 70351672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).