tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate

C21H31N3O4 — CID 108917245

IUPACtert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CC2CCCCC2)c1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22-14-19(26)24-17-11-7-10-16(13-17)23-18(25)12-15-8-5-4-6-9-15/h7,10-11,13,15H,4-6,8-9,12,14H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyWTWFNGVLBMQQJG-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.06
Rot. Bonds6

About tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate (PubChem CID 108917245) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
PubChem CID108917245
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CC2CCCCC2)c1
InChIInChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22-14-19(26)24-17-11-7-10-16(13-17)23-18(25)12-15-8-5-4-6-9-15/h7,10-11,13,15H,4-6,8-9,12,14H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyWTWFNGVLBMQQJG-UHFFFAOYSA-N
XLogP4.06
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
N-[3-[(2-cyclohexylacetyl)amino]phenyl]cyclopropanecarboxamide
CID 46570451
tert-butyl N-[2-[3-[[(E)-4-methylpent-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917267
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684
tert-butyl N-[2-[3-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]anilino]-2-oxoethyl]carbamate
CID 69099965
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate (CID 108917245) is tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(NC(=O)CC2CCCCC2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate?
The InChIKey is WTWFNGVLBMQQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(2,3)28-20(27)22-14-19(26)24-17-11-7-10-16(13-17)23-18(25)12-15-8-5-4-6-9-15/h7,10-11,13,15H,4-6,8-9,12,14H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 4.06, 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-[3-[(2-cyclohexylacetyl)amino]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).