[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride

C18H27ClN4O6 — CID 70395154

IUPAC[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)CC(C#N)CO[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H26N4O6.ClH/c1-18(2,3)20-10-15(23)12-27-16-6-4-14(5-7-16)21-17(24)8-13(9-19)11-28-22(25)26;/h4-7,13,15,20,23H,8,10-12H2,1-3H3,(H,21,24);1H
InChIKeyQQVRUMKFKMRYSQ-UHFFFAOYSA-N
MW430.89 g/mol
LogP1.91
Rot. Bonds11

About [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride

[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride (PubChem CID 70395154) has the molecular formula C18H27ClN4O6 and a molecular weight of 430.89 g/mol. Its IUPAC name is [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride.

Molecular Properties

Compound Name[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride
PubChem CID70395154
Molecular FormulaC18H27ClN4O6
Molecular Weight430.89 g/mol
Exact Mass430.16
IUPAC Name[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride
SMILESCC(C)(C)NCC(O)COc1ccc(NC(=O)CC(C#N)CO[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H26N4O6.ClH/c1-18(2,3)20-10-15(23)12-27-16-6-4-14(5-7-16)21-17(24)8-13(9-19)11-28-22(25)26;/h4-7,13,15,20,23H,8,10-12H2,1-3H3,(H,21,24);1H
InChIKeyQQVRUMKFKMRYSQ-UHFFFAOYSA-N
XLogP1.91
TPSA146.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.91
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-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate
CID 70353112
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
CID 70353310
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-[4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-hexylurea
CID 129396089
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride?
The IUPAC name of [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride (CID 70395154) is [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride.
What is the SMILES notation for [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride?
The canonical SMILES for [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride is CC(C)(C)NCC(O)COc1ccc(NC(=O)CC(C#N)CO[N+](=O)[O-])cc1.Cl.
What is the InChIKey of [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride?
The InChIKey is QQVRUMKFKMRYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6.ClH/c1-18(2,3)20-10-15(23)12-27-16-6-4-14(5-7-16)21-17(24)8-13(9-19)11-28-22(25)26;/h4-7,13,15,20,23H,8,10-12H2,1-3H3,(H,21,24);1H.
What are the key properties of [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride?
[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride is sourced from PubChem (CID 70395154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).