1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

C22H29N3O6 — CID 20527571

IUPAC1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2cc3c(c([N+](=O)[O-])c2N)CCC3)cc1OC
InChIInChI=1S/C22H29N3O6/c1-29-18-7-6-14(10-19(18)30-2)8-9-24-12-16(26)13-31-20-11-15-4-3-5-17(15)22(21(20)23)25(27)28/h6-7,10-11,16,24,26H,3-5,8-9,12-13,23H2,1-2H3
InChIKeyDUVOWCKRYXYARX-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.25
Rot. Bonds11

About 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol

1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (PubChem CID 20527571) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
PubChem CID20527571
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
SMILESCOc1ccc(CCNCC(O)COc2cc3c(c([N+](=O)[O-])c2N)CCC3)cc1OC
InChIInChI=1S/C22H29N3O6/c1-29-18-7-6-14(10-19(18)30-2)8-9-24-12-16(26)13-31-20-11-15-4-3-5-17(15)22(21(20)23)25(27)28/h6-7,10-11,16,24,26H,3-5,8-9,12-13,23H2,1-2H3
InChIKeyDUVOWCKRYXYARX-UHFFFAOYSA-N
XLogP2.25
TPSA129.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2R)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 2293480
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589
ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-methyl-8-prop-2-enoxy-3,4-dihydroquinolin-2-one
CID 70581346
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol (CID 20527571) is 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is COc1ccc(CCNCC(O)COc2cc3c(c([N+](=O)[O-])c2N)CCC3)cc1OC.
What is the InChIKey of 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
The InChIKey is DUVOWCKRYXYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-29-18-7-6-14(10-19(18)30-2)8-9-24-12-16(26)13-31-20-11-15-4-3-5-17(15)22(21(20)23)25(27)28/h6-7,10-11,16,24,26H,3-5,8-9,12-13,23H2,1-2H3.
What are the key properties of 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol?
1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol has a molecular weight of 431.49 g/mol, XLogP of 2.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-7-nitro-2,3-dihydro-1H-inden-5-yl)oxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 20527571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).