[2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine

C39H46N4O4 — CID 159430179

IUPAC[2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine
SMILESCC.CCCC(=O)Nc1ccc2c(c1)C(COC(=O)CC)c1cc(NC(=O)CC)ccc1-2.Nc1ccc2c(c1)Cc1cc(N)ccc1-2
InChIInChI=1S/C24H28N2O4.C13H12N2.C2H6/c1-4-7-23(28)26-16-9-11-18-17-10-8-15(25-22(27)5-2)12-19(17)21(20(18)13-16)14-30-24(29)6-3;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-2/h8-13,21H,4-7,14H2,1-3H3,(H,25,27)(H,26,28);1-4,6-7H,5,14-15H2;1-2H3
InChIKeyLQWQBFOWDAYRNY-UHFFFAOYSA-N
MW634.82 g/mol
LogP8.29
Rot. Bonds8

About [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine

[2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine (PubChem CID 159430179) has the molecular formula C39H46N4O4 and a molecular weight of 634.82 g/mol. Its IUPAC name is [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine.

Molecular Properties

Compound Name[2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine
PubChem CID159430179
Molecular FormulaC39H46N4O4
Molecular Weight634.82 g/mol
Exact Mass634.35
IUPAC Name[2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine
SMILESCC.CCCC(=O)Nc1ccc2c(c1)C(COC(=O)CC)c1cc(NC(=O)CC)ccc1-2.Nc1ccc2c(c1)Cc1cc(N)ccc1-2
InChIInChI=1S/C24H28N2O4.C13H12N2.C2H6/c1-4-7-23(28)26-16-9-11-18-17-10-8-15(25-22(27)5-2)12-19(17)21(20(18)13-16)14-30-24(29)6-3;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-2/h8-13,21H,4-7,14H2,1-3H3,(H,25,27)(H,26,28);1-4,6-7H,5,14-15H2;1-2H3
InChIKeyLQWQBFOWDAYRNY-UHFFFAOYSA-N
XLogP8.29
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,7-bis(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;9H-fluorene-2,7-diamine
CID 161186199
[2,7-bis[(2-propoxyacetyl)amino]-9H-fluoren-9-yl]methyl propanoate;deuterioiminophosphane
CID 158486912
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[3-(butanoylamino)phenyl]cyclopropanecarboxamide
CID 17187554
N-(9-formyl-9H-fluoren-2-yl)propanamide
CID 89102901
N-(4-bromo-3-cyclopropylphenyl)propanamide
CID 68922613
N-[4-(2,4-diaminoanilino)phenyl]butanamide
CID 54795017
[2-[[5-oxo-5-(2-propoxyethylamino)pentanoyl]amino]-7-(2-propoxyethylcarbamoyl)-9H-fluoren-9-yl]methyl carbamate
CID 122691690
bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid
CID 160648119
N-(3-amino-4-bromophenyl)butanamide
CID 79768270
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118632709

Frequently Asked Questions

What is the IUPAC name of [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine?
The IUPAC name of [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine (CID 159430179) is [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine.
What is the SMILES notation for [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine?
The canonical SMILES for [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine is CC.CCCC(=O)Nc1ccc2c(c1)C(COC(=O)CC)c1cc(NC(=O)CC)ccc1-2.Nc1ccc2c(c1)Cc1cc(N)ccc1-2.
What is the InChIKey of [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine?
The InChIKey is LQWQBFOWDAYRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4.C13H12N2.C2H6/c1-4-7-23(28)26-16-9-11-18-17-10-8-15(25-22(27)5-2)12-19(17)21(20(18)13-16)14-30-24(29)6-3;14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)12;1-2/h8-13,21H,4-7,14H2,1-3H3,(H,25,27)(H,26,28);1-4,6-7H,5,14-15H2;1-2H3.
What are the key properties of [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine?
[2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine has a molecular weight of 634.82 g/mol, XLogP of 8.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butanoylamino)-7-(propanoylamino)-9H-fluoren-9-yl]methyl propanoate;ethane;9H-fluorene-2,7-diamine is sourced from PubChem (CID 159430179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).