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

C22H31N3O4 — CID 108917857

IUPACtert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccc(NC(=O)C=C2CCCCC2)cc1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-15-20(27)23-14-17-9-11-18(12-10-17)25-19(26)13-16-7-5-4-6-8-16/h9-13H,4-8,14-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyZFGGCTJJIFAUDQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.66
Rot. Bonds6

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

tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 108917857) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID108917857
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1ccc(NC(=O)C=C2CCCCC2)cc1
InChIInChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-15-20(27)23-14-17-9-11-18(12-10-17)25-19(26)13-16-7-5-4-6-8-16/h9-13H,4-8,14-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyZFGGCTJJIFAUDQ-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'}

Analyze tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918254
tert-butyl N-[3-[[4-[[2-(oxan-4-ylidene)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920744
tert-butyl N-[2-[[4-(methylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 142045307
tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
tert-butyl N-[2-[[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917815
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[2-[[4-[[2-(3-methylphenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917759
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-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate (CID 108917857) is tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1ccc(NC(=O)C=C2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is ZFGGCTJJIFAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2,3)29-21(28)24-15-20(27)23-14-17-9-11-18(12-10-17)25-19(26)13-16-7-5-4-6-8-16/h9-13H,4-8,14-15H2,1-3H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of tert-butyl N-[2-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[(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-[[4-[(2-cyclohexylideneacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108917857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).