methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate

C14H19BrN2O3 — CID 71970275

IUPACmethyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)NC(C)Cc1ccccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-10(9-11-5-3-4-6-12(11)15)17-13(18)7-8-16-14(19)20-2/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKDGLHMHXZJKIKM-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.24
Rot. Bonds6

About methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate

methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate (PubChem CID 71970275) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate
PubChem CID71970275
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)NC(C)Cc1ccccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-10(9-11-5-3-4-6-12(11)15)17-13(18)7-8-16-14(19)20-2/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyKDGLHMHXZJKIKM-UHFFFAOYSA-N
XLogP2.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate (CID 71970275) is methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)NC(C)Cc1ccccc1Br.
What is the InChIKey of methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate?
The InChIKey is KDGLHMHXZJKIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(9-11-5-3-4-6-12(11)15)17-13(18)7-8-16-14(19)20-2/h3-6,10H,7-9H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate?
methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate has a molecular weight of 343.22 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[1-(2-bromophenyl)propan-2-ylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 71970275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).