[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate

C18H29N3O6 — CID 70399881

IUPAC[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
SMILESCc1cccc(OCC(O)CNC(C)(C)CNC(=O)CCCO[N+](=O)[O-])c1
InChIInChI=1S/C18H29N3O6/c1-14-6-4-7-16(10-14)26-12-15(22)11-20-18(2,3)13-19-17(23)8-5-9-27-21(24)25/h4,6-7,10,15,20,22H,5,8-9,11-13H2,1-3H3,(H,19,23)
InChIKeyBHDQKBGRDCYVKE-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.21
Rot. Bonds13

About [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate

[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate (PubChem CID 70399881) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
PubChem CID70399881
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
SMILESCc1cccc(OCC(O)CNC(C)(C)CNC(=O)CCCO[N+](=O)[O-])c1
InChIInChI=1S/C18H29N3O6/c1-14-6-4-7-16(10-14)26-12-15(22)11-20-18(2,3)13-19-17(23)8-5-9-27-21(24)25/h4,6-7,10,15,20,22H,5,8-9,11-13H2,1-3H3,(H,19,23)
InChIKeyBHDQKBGRDCYVKE-UHFFFAOYSA-N
XLogP1.21
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[[2-[[2-hydroxy-3-[2-[2-(methylamino)-2-oxoethoxy]phenoxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399217
[5-[[2-[[2-hydroxy-3-[(3-oxo-1,2-dihydroinden-4-yl)oxy]propyl]amino]-2-methylpropyl]amino]-5-oxopentyl] nitrate
CID 70399573
[4-[[2-[[3-[(2-formyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 88621560
N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide
CID 104858238
1-(2-methylpentan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 115609672
1-[(1-methoxy-2-methylpropan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 115609480
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(3-methylphenoxy)butanamide
CID 134008156
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
(2S)-2-amino-N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3,3-dimethylbutanamide
CID 119751623
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
CID 70353310
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
The IUPAC name of [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate (CID 70399881) is [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate.
What is the SMILES notation for [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
The canonical SMILES for [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate is Cc1cccc(OCC(O)CNC(C)(C)CNC(=O)CCCO[N+](=O)[O-])c1.
What is the InChIKey of [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
The InChIKey is BHDQKBGRDCYVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6/c1-14-6-4-7-16(10-14)26-12-15(22)11-20-18(2,3)13-19-17(23)8-5-9-27-21(24)25/h4,6-7,10,15,20,22H,5,8-9,11-13H2,1-3H3,(H,19,23).
What are the key properties of [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate?
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate has a molecular weight of 383.45 g/mol, XLogP of 1.21, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate is sourced from PubChem (CID 70399881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).