tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C24H35N3O4 — CID 108921130

IUPACtert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)/C=C/C1CCCCC1
InChIInChI=1S/C24H35N3O4/c1-24(2,3)31-23(30)25-16-15-22(29)27-20-12-8-7-11-19(20)17-26-21(28)14-13-18-9-5-4-6-10-18/h7-8,11-14,18H,4-6,9-10,15-17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/b14-13+
InChIKeyBZAORIJSYCTBBW-BUHFOSPRSA-N
MW429.56 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921130) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921130
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)/C=C/C1CCCCC1
InChIInChI=1S/C24H35N3O4/c1-24(2,3)31-23(30)25-16-15-22(29)27-20-12-8-7-11-19(20)17-26-21(28)14-13-18-9-5-4-6-10-18/h7-8,11-14,18H,4-6,9-10,15-17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/b14-13+
InChIKeyBZAORIJSYCTBBW-BUHFOSPRSA-N
XLogP4.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.29
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-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920361
tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921513
(E)-3-cyclohexyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934348
tert-butyl N-[3-[2-[(2-methylprop-2-enoylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921120
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920736
tert-butyl N-[3-oxo-3-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]propyl]carbamate
CID 108920770
tert-butyl N-[2-[2-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918263
tert-butyl N-[3-[[2-[[(E)-4-methylpent-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921123
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[3-[[2-[3-(2-methylphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921049
tert-butyl N-[3-oxo-3-[2-[(3-phenoxypropanoylamino)methyl]anilino]propyl]carbamate
CID 108920928
tert-butyl N-[3-[[2-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921057

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921130) is tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1ccccc1CNC(=O)/C=C/C1CCCCC1.
What is the InChIKey of tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is BZAORIJSYCTBBW-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-24(2,3)31-23(30)25-16-15-22(29)27-20-12-8-7-11-19(20)17-26-21(28)14-13-18-9-5-4-6-10-18/h7-8,11-14,18H,4-6,9-10,15-17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/b14-13+.
What are the key properties of tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 429.56 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).