tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate

C16H23N3O4 — CID 46564397

IUPACtert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-9-8-13(20)19-10-11-4-6-12(7-5-11)14(17)21/h4-7H,8-10H2,1-3H3,(H2,17,21)(H,18,22)(H,19,20)
InChIKeyQZKHMTUHUOOHMO-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.32
Rot. Bonds6

About tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate (PubChem CID 46564397) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
PubChem CID46564397
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-9-8-13(20)19-10-11-4-6-12(7-5-11)14(17)21/h4-7H,8-10H2,1-3H3,(H2,17,21)(H,18,22)(H,19,20)
InChIKeyQZKHMTUHUOOHMO-UHFFFAOYSA-N
XLogP1.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
tert-butyl N-[3-[[4-(ethoxymethyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 37358112
diethyl-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]methyl]phenyl]methyl]azanium
CID 8948657
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[3-oxo-3-[[4-(1H-pyrazol-5-yl)phenyl]methylamino]propyl]carbamate
CID 47057073
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
CID 47059291
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
CID 108864585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate (CID 46564397) is tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate?
The InChIKey is QZKHMTUHUOOHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-9-8-13(20)19-10-11-4-6-12(7-5-11)14(17)21/h4-7H,8-10H2,1-3H3,(H2,17,21)(H,18,22)(H,19,20).
What are the key properties of tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate has a molecular weight of 321.38 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 46564397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).