tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate

C22H31N3O4 — CID 108918254

IUPACtert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccccc1NC(=O)C=C1CCCCC1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-15-20(27)23-14-17-11-7-8-12-18(17)25-19(26)13-16-9-5-4-6-10-16/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeySEIHANNTOXKFQN-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108918254) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108918254
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccccc1NC(=O)C=C1CCCCC1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-15-20(27)23-14-17-11-7-8-12-18(17)25-19(26)13-16-9-5-4-6-10-16/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeySEIHANNTOXKFQN-UHFFFAOYSA-N
XLogP3.66
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917857
tert-butyl N-[2-oxo-2-[[2-[[(E)-pent-2-enoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918244
tert-butyl N-[2-[[2-[[(E)-3-methylpent-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918264
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918216
tert-butyl N-[2-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918228
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-[[2-[(5-bromofuran-2-carbonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917964
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918263
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917974

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108918254) is tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1ccccc1NC(=O)C=C1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is SEIHANNTOXKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-15-20(27)23-14-17-11-7-8-12-18(17)25-19(26)13-16-9-5-4-6-10-16/h7-8,11-13H,4-6,9-10,14-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 3.66, 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-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).