methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate

C17H24BrNO3 — CID 176716063

IUPACmethyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C17H24BrNO3/c1-11(2)9-19(10-12(3)4)16(20)14-7-6-13(18)8-15(14)17(21)22-5/h6-8,11-12H,9-10H2,1-5H3
InChIKeySVUNBPDOGBHLLQ-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.99
Rot. Bonds6

About methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate

methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate (PubChem CID 176716063) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate
PubChem CID176716063
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Namemethyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1C(=O)N(CC(C)C)CC(C)C
InChIInChI=1S/C17H24BrNO3/c1-11(2)9-19(10-12(3)4)16(20)14-7-6-13(18)8-15(14)17(21)22-5/h6-8,11-12H,9-10H2,1-5H3
InChIKeySVUNBPDOGBHLLQ-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N,N-bis(2-methylpropyl)benzamide
CID 107951816
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
2,5-dibromo-N,N-bis(3-methylbutyl)benzamide
CID 114371455
4-bromo-2-methoxy-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 78987573
N-(2-amino-2-oxoethyl)-5-bromo-2-fluoro-N-(2-methylpropyl)benzamide
CID 60732695
5-bromo-2-chloro-N,N-bis(3-methylbutyl)benzamide
CID 60653063
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate
CID 176795412
4-bromo-2-fluoro-N,N-bis(3-methylbutyl)benzamide
CID 63525644
4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
CID 107871654
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate?
The IUPAC name of methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate (CID 176716063) is methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate.
What is the SMILES notation for methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate?
The canonical SMILES for methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate is COC(=O)c1cc(Br)ccc1C(=O)N(CC(C)C)CC(C)C.
What is the InChIKey of methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate?
The InChIKey is SVUNBPDOGBHLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-11(2)9-19(10-12(3)4)16(20)14-7-6-13(18)8-15(14)17(21)22-5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate?
methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate has a molecular weight of 370.29 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate is sourced from PubChem (CID 176716063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).