tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate

C17H25BrN2O4 — CID 31152856

IUPACtert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)19-9-8-15(21)20(4)11-12-10-13(18)6-7-14(12)23-5/h6-7,10H,8-9,11H2,1-5H3,(H,19,22)
InChIKeyLSBFGOREOKPSDD-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate (PubChem CID 31152856) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
PubChem CID31152856
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Nametert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
SMILESCOc1ccc(Br)cc1CN(C)C(=O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)19-9-8-15(21)20(4)11-12-10-13(18)6-7-14(12)23-5/h6-7,10H,8-9,11H2,1-5H3,(H,19,22)
InChIKeyLSBFGOREOKPSDD-UHFFFAOYSA-N
XLogP3.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9277344
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 29416457
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680
tert-butyl N-[4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 9277255
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119682810
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
2-(5-acetyl-2-methoxyphenyl)-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 31152699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate (CID 31152856) is tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate is COc1ccc(Br)cc1CN(C)C(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
The InChIKey is LSBFGOREOKPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)19-9-8-15(21)20(4)11-12-10-13(18)6-7-14(12)23-5/h6-7,10H,8-9,11H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate has a molecular weight of 401.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 31152856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).