[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

C44H55N3O4 — CID 174182964

IUPAC[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCCCCNc1cc2c(cc1C(N)CCC)C(c1cc(C(N)CCC)ccc1C)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C2C
InChIInChI=1S/C44H55N3O4/c1-6-9-24-47-39-27-34-29(5)41(50-43(48)30-18-12-10-13-19-30)42(51-44(49)31-20-14-11-15-21-31)40(35(34)26-36(39)38(46)17-8-3)33-25-32(23-22-28(33)4)37(45)16-7-2/h10-15,18-23,25-27,29,37-38,40-42,47H,6-9,16-17,24,45-46H2,1-5H3
InChIKeyIGTUUXUEFMGFSL-UHFFFAOYSA-N
MW689.94 g/mol
LogP9.51
Rot. Bonds15

About [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate

[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (PubChem CID 174182964) has the molecular formula C44H55N3O4 and a molecular weight of 689.94 g/mol. Its IUPAC name is [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
PubChem CID174182964
Molecular FormulaC44H55N3O4
Molecular Weight689.94 g/mol
Exact Mass689.42
IUPAC Name[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
SMILESCCCCNc1cc2c(cc1C(N)CCC)C(c1cc(C(N)CCC)ccc1C)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C2C
InChIInChI=1S/C44H55N3O4/c1-6-9-24-47-39-27-34-29(5)41(50-43(48)30-18-12-10-13-19-30)42(51-44(49)31-20-14-11-15-21-31)40(35(34)26-36(39)38(46)17-8-3)33-25-32(23-22-28(33)4)37(45)16-7-2/h10-15,18-23,25-27,29,37-38,40-42,47H,6-9,16-17,24,45-46H2,1-5H3
InChIKeyIGTUUXUEFMGFSL-UHFFFAOYSA-N
XLogP9.51
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.94
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195901
[(1R,8S,15R,16S)-16-[4-(butylamino)benzoyl]oxy-1,8-dimethoxy-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaenyl] 4-(1-aminobutyl)benzoate
CID 174196514
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182847
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
[3-benzoyloxy-4-(2,6-dimethylphenyl)-1,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182827
ethyl 4-(1-aminohexyl)benzoate
CID 57209566
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
[(4S)-3-benzoyloxy-5,8-dichloro-4-(3,6-dichloro-2-methylphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195753
1-(3-amino-3-phenylpropanoyl)-N-butyl-6-methylpiperidine-3-carboxamide
CID 119950444
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
CID 174182960

Frequently Asked Questions

What is the IUPAC name of [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The IUPAC name of [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate (CID 174182964) is [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate.
What is the SMILES notation for [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The canonical SMILES for [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is CCCCNc1cc2c(cc1C(N)CCC)C(c1cc(C(N)CCC)ccc1C)C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C2C.
What is the InChIKey of [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
The InChIKey is IGTUUXUEFMGFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N3O4/c1-6-9-24-47-39-27-34-29(5)41(50-43(48)30-18-12-10-13-19-30)42(51-44(49)31-20-14-11-15-21-31)40(35(34)26-36(39)38(46)17-8-3)33-25-32(23-22-28(33)4)37(45)16-7-2/h10-15,18-23,25-27,29,37-38,40-42,47H,6-9,16-17,24,45-46H2,1-5H3.
What are the key properties of [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate?
[6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate has a molecular weight of 689.94 g/mol, XLogP of 9.51, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-aminobutyl)-4-[5-(1-aminobutyl)-2-methylphenyl]-3-benzoyloxy-7-(butylamino)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate is sourced from PubChem (CID 174182964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).