2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane

C30H35BrN2O6 — CID 20516367

IUPAC2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CN2CCOCC2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H21BrN2O5.C13H10O.CH4/c1-11(20)23-6-7-24-16(21)12-8-13(15(18)14(17)9-12)10-19-2-4-22-5-3-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9H,2-7,10,18H2,1H3;1-10H;1H4
InChIKeyFHSZNIAPSBQFPC-UHFFFAOYSA-N
MW599.52 g/mol
LogP5.14
Rot. Bonds8

About 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane

2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane (PubChem CID 20516367) has the molecular formula C30H35BrN2O6 and a molecular weight of 599.52 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane.

Molecular Properties

Compound Name2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane
PubChem CID20516367
Molecular FormulaC30H35BrN2O6
Molecular Weight599.52 g/mol
Exact Mass598.17
IUPAC Name2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CN2CCOCC2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H21BrN2O5.C13H10O.CH4/c1-11(20)23-6-7-24-16(21)12-8-13(15(18)14(17)9-12)10-19-2-4-22-5-3-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9H,2-7,10,18H2,1H3;1-10H;1H4
InChIKeyFHSZNIAPSBQFPC-UHFFFAOYSA-N
XLogP5.14
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane?
The IUPAC name of 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane (CID 20516367) is 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane.
What is the SMILES notation for 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane?
The canonical SMILES for 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane is C.CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CN2CCOCC2)c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane?
The InChIKey is FHSZNIAPSBQFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O5.C13H10O.CH4/c1-11(20)23-6-7-24-16(21)12-8-13(15(18)14(17)9-12)10-19-2-4-22-5-3-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9H,2-7,10,18H2,1H3;1-10H;1H4.
What are the key properties of 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane?
2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane has a molecular weight of 599.52 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate;diphenylmethanone;methane is sourced from PubChem (CID 20516367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).