tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate

C22H27BrN2O4 — CID 90312340

IUPACtert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N(C)C(=O)C(Cc2cccc(Br)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27BrN2O4/c1-22(2,3)29-21(27)24-19(14-15-7-6-8-16(23)13-15)20(26)25(4)17-9-11-18(28-5)12-10-17/h6-13,19H,14H2,1-5H3,(H,24,27)
InChIKeyIPVZFHKAEXBGCX-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.56
Rot. Bonds6

About tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 90312340) has the molecular formula C22H27BrN2O4 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID90312340
Molecular FormulaC22H27BrN2O4
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nametert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(N(C)C(=O)C(Cc2cccc(Br)c2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H27BrN2O4/c1-22(2,3)29-21(27)24-19(14-15-7-6-8-16(23)13-15)20(26)25(4)17-9-11-18(28-5)12-10-17/h6-13,19H,14H2,1-5H3,(H,24,27)
InChIKeyIPVZFHKAEXBGCX-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-4-phenylbutan-2-yl]carbamate;molecular hydrogen
CID 144836107
tert-butyl N-[1-amino-3-(3-bromophenyl)-1-oxopropan-2-yl]carbamate
CID 12831198
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704
2-[2-[[3-[3-(4-methoxy-N-methylanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]methylsulfanylmethyl]-1H-indol-3-yl]acetic acid
CID 90281383
N'-[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]propanediamide
CID 134344773
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
(2S)-3-[3-(4-methoxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154815453
methyl (2S)-3-[3-(4-bromophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69321340
(2S)-3-[3-(3-bromophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 178056781
tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 134371554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate (CID 90312340) is tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate is COc1ccc(N(C)C(=O)C(Cc2cccc(Br)c2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is IPVZFHKAEXBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O4/c1-22(2,3)29-21(27)24-19(14-15-7-6-8-16(23)13-15)20(26)25(4)17-9-11-18(28-5)12-10-17/h6-13,19H,14H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 463.37 g/mol, XLogP of 4.56, 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-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90312340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).