tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate

C22H27N3O4 — CID 9374645

IUPACtert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O4/c1-15-6-10-17(11-7-15)23-19(26)14-25(5)20(27)16-8-12-18(13-9-16)24-21(28)29-22(2,3)4/h6-13H,14H2,1-5H3,(H,23,26)(H,24,28)
InChIKeySFGHKCXNHPCGNE-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate (PubChem CID 9374645) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
PubChem CID9374645
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nametert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
SMILESCc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O4/c1-15-6-10-17(11-7-15)23-19(26)14-25(5)20(27)16-8-12-18(13-9-16)24-21(28)29-22(2,3)4/h6-13H,14H2,1-5H3,(H,23,26)(H,24,28)
InChIKeySFGHKCXNHPCGNE-UHFFFAOYSA-N
XLogP4.05
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 40728961
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-phenylbenzamide
CID 9494059
tert-butyl N-[4-[(2-methoxy-5-methylphenyl)methyl-methylcarbamoyl]phenyl]carbamate
CID 9469960
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-[3-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamoyl]phenyl]carbamate
CID 27784180
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-(3-methylbutoxy)benzamide
CID 4030783
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
ethyl N-[4-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylcarbamoyl]phenyl]carbamate
CID 31183062
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 51320683
N,3-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]furan-2-carboxamide
CID 38005582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate (CID 9374645) is tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate is Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
The InChIKey is SFGHKCXNHPCGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-6-10-17(11-7-15)23-19(26)14-25(5)20(27)16-8-12-18(13-9-16)24-21(28)29-22(2,3)4/h6-13H,14H2,1-5H3,(H,23,26)(H,24,28).
What are the key properties of tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate has a molecular weight of 397.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 9374645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).