2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate

C42H65N3O8 — CID 161183249

IUPAC2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate
SMILESCC(C)(C)OC(=O)CCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1
InChIInChI=1S/C24H37NO5.C18H28N2O3/c1-24(2,3)30-22(26)10-7-13-28-14-15-29-23(27)20-12-11-19(21(25)17-20)16-18-8-5-4-6-9-18;19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h11-12,17-18H,4-10,13-16,25H2,1-3H3;6-7,13-14H,1-5,8-12,19-20H2
InChIKeyUSTFMFLQZOJCNI-UHFFFAOYSA-N
MW739.99 g/mol
LogP7.21
Rot. Bonds18

About 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate

2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate (PubChem CID 161183249) has the molecular formula C42H65N3O8 and a molecular weight of 739.99 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate
PubChem CID161183249
Molecular FormulaC42H65N3O8
Molecular Weight739.99 g/mol
Exact Mass739.48
IUPAC Name2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate
SMILESCC(C)(C)OC(=O)CCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1
InChIInChI=1S/C24H37NO5.C18H28N2O3/c1-24(2,3)30-22(26)10-7-13-28-14-15-29-23(27)20-12-11-19(21(25)17-20)16-18-8-5-4-6-9-18;19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h11-12,17-18H,4-10,13-16,25H2,1-3H3;6-7,13-14H,1-5,8-12,19-20H2
InChIKeyUSTFMFLQZOJCNI-UHFFFAOYSA-N
XLogP7.21
TPSA175.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.99
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
The IUPAC name of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate (CID 161183249) is 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate is CC(C)(C)OC(=O)CCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.NCCOCCOC(=O)c1ccc(CC2CCCCC2)c(N)c1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
The InChIKey is USTFMFLQZOJCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5.C18H28N2O3/c1-24(2,3)30-22(26)10-7-13-28-14-15-29-23(27)20-12-11-19(21(25)17-20)16-18-8-5-4-6-9-18;19-8-9-22-10-11-23-18(21)16-7-6-15(17(20)13-16)12-14-4-2-1-3-5-14/h11-12,17-18H,4-10,13-16,25H2,1-3H3;6-7,13-14H,1-5,8-12,19-20H2.
What are the key properties of 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate?
2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate has a molecular weight of 739.99 g/mol, XLogP of 7.21, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl 3-amino-4-(cyclohexylmethyl)benzoate;2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl 3-amino-4-(cyclohexylmethyl)benzoate is sourced from PubChem (CID 161183249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).