methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

C22H28N2O3 — CID 142376544

IUPACmethane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESC.COC(=O)C(C)(C)C(c1ccc(N)c(N)c1)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C21H24N2O3.CH4/c1-21(2,20(25)26-3)19(14-6-8-16(22)17(23)11-14)13-5-4-12-7-9-18(24)15(12)10-13;/h4-6,8,10-11,19H,7,9,22-23H2,1-3H3;1H4
InChIKeyKLWLIXVVCYJZJC-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.95
Rot. Bonds4

About methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate

methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (PubChem CID 142376544) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.

Molecular Properties

Compound Namemethane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
PubChem CID142376544
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namemethane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate
SMILESC.COC(=O)C(C)(C)C(c1ccc(N)c(N)c1)c1ccc2c(c1)C(=O)CC2
InChIInChI=1S/C21H24N2O3.CH4/c1-21(2,20(25)26-3)19(14-6-8-16(22)17(23)11-14)13-5-4-12-7-9-18(24)15(12)10-13;/h4-6,8,10-11,19H,7,9,22-23H2,1-3H3;1H4
InChIKeyKLWLIXVVCYJZJC-UHFFFAOYSA-N
XLogP3.95
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(4'-amino-3'-fluoro-1,1'-biphenyl-4-yl)carbonyl]cyclopentanecarboxylate
CID 21985843
Methyl (1R,2R)-2-[(4'-amino-3'-fluoro-1,1'-biphenyl-4-yl)carbonyl]cyclopentanecarboxylate
CID 58681300
methyl (1R)-2-[4-(4-amino-3-fluorophenyl)benzoyl]cyclopentane-1-carboxylate
CID 69642932
Cyclopentanecarboxylic acid, 2-[(4'-amino[1,1'-biphenyl]-4-yl)carbonyl]-, methyl ester, (1R,2R)-
CID 11416053
2-(2-amino-5-ethyl-1-methyl-6-oxo-8,9-dihydro-7H-fluoren-8a-yl)ethyl acetate
CID 17972675
Methyl 2-[(4'-aminobiphenyl-4-yl)carbonyl]cyclopentanecarboxylate
CID 21985670
Methyl 4-(4'-amino-1,1'-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoate
CID 21985743
Methyl 1-[2-(4'-aminobiphenyl-4-yl)-2-oxoethyl]cyclopentanecarboxylate
CID 21985765
Methyl 4-[4-(4-amino-3-methylphenyl)phenyl]-2,2-dimethyl-4-oxobutanoate
CID 21985872
methyl 5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylate
CID 23459749
5-(4-aminobenzoyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 23459753
7-Amino-alpha-methylfluorene-2-acetic acid methyl ester
CID 53764708

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The IUPAC name of methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate (CID 142376544) is methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate.
What is the SMILES notation for methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The canonical SMILES for methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is C.COC(=O)C(C)(C)C(c1ccc(N)c(N)c1)c1ccc2c(c1)C(=O)CC2.
What is the InChIKey of methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
The InChIKey is KLWLIXVVCYJZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.CH4/c1-21(2,20(25)26-3)19(14-6-8-16(22)17(23)11-14)13-5-4-12-7-9-18(24)15(12)10-13;/h4-6,8,10-11,19H,7,9,22-23H2,1-3H3;1H4.
What are the key properties of methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate?
methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate has a molecular weight of 368.48 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-(3,4-diaminophenyl)-2,2-dimethyl-3-(3-oxo-1,2-dihydroinden-5-yl)propanoate is sourced from PubChem (CID 142376544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).