3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate

C18H29N3O6 — CID 70353614

IUPAC3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
SMILESCC(C)NCC(O)COc1ccc(CC(=O)N(C)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C18H29N3O6/c1-14(2)19-12-16(22)13-26-17-7-5-15(6-8-17)11-18(23)20(3)9-4-10-27-21(24)25/h5-8,14,16,19,22H,4,9-13H2,1-3H3
InChIKeyYFANMPZUWNTOJG-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.02
Rot. Bonds13

About 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate

3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate (PubChem CID 70353614) has the molecular formula C18H29N3O6 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate.

Molecular Properties

Compound Name3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
PubChem CID70353614
Molecular FormulaC18H29N3O6
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Name3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
SMILESCC(C)NCC(O)COc1ccc(CC(=O)N(C)CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C18H29N3O6/c1-14(2)19-12-16(22)13-26-17-7-5-15(6-8-17)11-18(23)20(3)9-4-10-27-21(24)25/h5-8,14,16,19,22H,4,9-13H2,1-3H3
InChIKeyYFANMPZUWNTOJG-UHFFFAOYSA-N
XLogP1.02
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.02
H-Bond Donors ≤ 52
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

4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate
CID 70462566
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
CID 13376602
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
CID 70353310
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate?
The IUPAC name of 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate (CID 70353614) is 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate.
What is the SMILES notation for 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate?
The canonical SMILES for 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate is CC(C)NCC(O)COc1ccc(CC(=O)N(C)CCCO[N+](=O)[O-])cc1.
What is the InChIKey of 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate?
The InChIKey is YFANMPZUWNTOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6/c1-14(2)19-12-16(22)13-26-17-7-5-15(6-8-17)11-18(23)20(3)9-4-10-27-21(24)25/h5-8,14,16,19,22H,4,9-13H2,1-3H3.
What are the key properties of 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate?
3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate has a molecular weight of 383.45 g/mol, XLogP of 1.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate is sourced from PubChem (CID 70353614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).