tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

C25H31N3O4 — CID 70570581

IUPACtert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(NC(=O)C3CC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)26-15-22(29)28(4)16-17-6-5-7-20(14-17)18-10-12-21(13-11-18)27-23(30)19-8-9-19/h5-7,10-14,19H,8-9,15-16H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyQZTRXHDNWGLPPQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (PubChem CID 70570581) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
PubChem CID70570581
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate
SMILESCN(Cc1cccc(-c2ccc(NC(=O)C3CC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)26-15-22(29)28(4)16-17-6-5-7-20(14-17)18-10-12-21(13-11-18)27-23(30)19-8-9-19/h5-7,10-14,19H,8-9,15-16H2,1-4H3,(H,26,31)(H,27,30)
InChIKeyQZTRXHDNWGLPPQ-UHFFFAOYSA-N
XLogP4.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate (CID 70570581) is tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is CN(Cc1cccc(-c2ccc(NC(=O)C3CC3)cc2)c1)C(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
The InChIKey is QZTRXHDNWGLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(2,3)32-24(31)26-15-22(29)28(4)16-17-6-5-7-20(14-17)18-10-12-21(13-11-18)27-23(30)19-8-9-19/h5-7,10-14,19H,8-9,15-16H2,1-4H3,(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[4-(cyclopropanecarbonylamino)phenyl]phenyl]methyl-methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70570581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).