4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane

C31H39BrN2O5 — CID 70548334

IUPAC4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H25BrN2O4.C13H10O.CH4/c1-11(2)20-10-14-8-13(9-15(18)16(14)19)17(22)24-7-5-4-6-23-12(3)21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9,11,20H,4-7,10,19H2,1-3H3;1-10H;1H4
InChIKeyJHDONPCVSIVOCZ-UHFFFAOYSA-N
MW599.57 g/mol
LogP6.58
Rot. Bonds11

About 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane

4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane (PubChem CID 70548334) has the molecular formula C31H39BrN2O5 and a molecular weight of 599.57 g/mol. Its IUPAC name is 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane.

Molecular Properties

Compound Name4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane
PubChem CID70548334
Molecular FormulaC31H39BrN2O5
Molecular Weight599.57 g/mol
Exact Mass598.20
IUPAC Name4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H25BrN2O4.C13H10O.CH4/c1-11(2)20-10-14-8-13(9-15(18)16(14)19)17(22)24-7-5-4-6-23-12(3)21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9,11,20H,4-7,10,19H2,1-3H3;1-10H;1H4
InChIKeyJHDONPCVSIVOCZ-UHFFFAOYSA-N
XLogP6.58
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane?
The IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane (CID 70548334) is 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane.
What is the SMILES notation for 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane?
The canonical SMILES for 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane is C.CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CNC(C)C)c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane?
The InChIKey is JHDONPCVSIVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4.C13H10O.CH4/c1-11(2)20-10-14-8-13(9-15(18)16(14)19)17(22)24-7-5-4-6-23-12(3)21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9,11,20H,4-7,10,19H2,1-3H3;1-10H;1H4.
What are the key properties of 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane?
4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane has a molecular weight of 599.57 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate;diphenylmethanone;methane is sourced from PubChem (CID 70548334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).