tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate

C18H27N3O4 — CID 108917737

IUPACtert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)16(23)21-14-8-6-13(7-9-14)10-19-15(22)11-20-17(24)25-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,19,22)(H,20,24)(H,21,23)
InChIKeySRDBYMAIBYJUCH-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.42
Rot. Bonds6

About tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108917737) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108917737
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)C(=O)Nc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-12(2)16(23)21-14-8-6-13(7-9-14)10-19-15(22)11-20-17(24)25-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,19,22)(H,20,24)(H,21,23)
InChIKeySRDBYMAIBYJUCH-UHFFFAOYSA-N
XLogP2.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917857
tert-butyl N-[2-[[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917761
2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
CID 78915789
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[4-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78847906
tert-butyl N-[2-[4-[[3-(4-bromophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate (CID 108917737) is tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)C(=O)Nc1ccc(CNC(=O)CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is SRDBYMAIBYJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)16(23)21-14-8-6-13(7-9-14)10-19-15(22)11-20-17(24)25-18(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,19,22)(H,20,24)(H,21,23).
What are the key properties of tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).