[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate

C22H34ClN3O7 — CID 150042807

IUPAC[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate
SMILESCOc1ccc(Cl)cc1OCC(O)CNC(C)(C)CC(=O)NC[C@@H]1CCCC[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C22H34ClN3O7/c1-22(2,11-21(28)24-12-15-6-4-5-7-18(15)33-26(29)30)25-13-17(27)14-32-20-10-16(23)8-9-19(20)31-3/h8-10,15,17-18,25,27H,4-7,11-14H2,1-3H3,(H,24,28)/t15-,17?,18+/m0/s1
InChIKeyDJQKYKQNZBILCK-DKKDMOBXSA-N
MW487.98 g/mol
LogP2.73
Rot. Bonds13

About [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate

[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate (PubChem CID 150042807) has the molecular formula C22H34ClN3O7 and a molecular weight of 487.98 g/mol. Its IUPAC name is [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate.

Molecular Properties

Compound Name[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate
PubChem CID150042807
Molecular FormulaC22H34ClN3O7
Molecular Weight487.98 g/mol
Exact Mass487.21
IUPAC Name[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate
SMILESCOc1ccc(Cl)cc1OCC(O)CNC(C)(C)CC(=O)NC[C@@H]1CCCC[C@H]1O[N+](=O)[O-]
InChIInChI=1S/C22H34ClN3O7/c1-22(2,11-21(28)24-12-15-6-4-5-7-18(15)33-26(29)30)25-13-17(27)14-32-20-10-16(23)8-9-19(20)31-3/h8-10,15,17-18,25,27H,4-7,11-14H2,1-3H3,(H,24,28)/t15-,17?,18+/m0/s1
InChIKeyDJQKYKQNZBILCK-DKKDMOBXSA-N
XLogP2.73
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.98
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]amino]methyl]cyclohexyl] nitrate
CID 70351672
[2-[2-[[2-[[2-hydroxy-3-[2-[1-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-2-oxoethyl]cyclohexyl] nitrate
CID 88621540
2-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 3412619
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
1-(2,5-dichlorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609657
(2S)-1-(tert-butylamino)-3-(4-cyclohexyl-2-nitrophenoxy)propan-2-ol
CID 40531790
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
methyl 2-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767599
1-[4-[(2S)-3-(5-chloro-2-methylanilino)-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8741288

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate?
The IUPAC name of [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate (CID 150042807) is [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate.
What is the SMILES notation for [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate?
The canonical SMILES for [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate is COc1ccc(Cl)cc1OCC(O)CNC(C)(C)CC(=O)NC[C@@H]1CCCC[C@H]1O[N+](=O)[O-].
What is the InChIKey of [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate?
The InChIKey is DJQKYKQNZBILCK-DKKDMOBXSA-N. The full InChI is InChI=1S/C22H34ClN3O7/c1-22(2,11-21(28)24-12-15-6-4-5-7-18(15)33-26(29)30)25-13-17(27)14-32-20-10-16(23)8-9-19(20)31-3/h8-10,15,17-18,25,27H,4-7,11-14H2,1-3H3,(H,24,28)/t15-,17?,18+/m0/s1.
What are the key properties of [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate?
[(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate has a molecular weight of 487.98 g/mol, XLogP of 2.73, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[[3-[[3-(5-chloro-2-methoxyphenoxy)-2-hydroxypropyl]amino]-3-methylbutanoyl]amino]methyl]cyclohexyl] nitrate is sourced from PubChem (CID 150042807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).