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

C24H35N3O4 — CID 108921513

IUPACtert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)/C=C/C2CCCCC2)c1
InChIInChI=1S/C24H35N3O4/c1-24(2,3)31-23(30)25-15-14-22(29)27-20-11-7-10-19(16-20)17-26-21(28)13-12-18-8-5-4-6-9-18/h7,10-13,16,18H,4-6,8-9,14-15,17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/b13-12+
InChIKeyIIHPEMJYHNXKGT-OUKQBFOZSA-N
MW429.56 g/mol
LogP4.29
Rot. Bonds8

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

tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108921513) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108921513
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)/C=C/C2CCCCC2)c1
InChIInChI=1S/C24H35N3O4/c1-24(2,3)31-23(30)25-15-14-22(29)27-20-11-7-10-19(16-20)17-26-21(28)13-12-18-8-5-4-6-9-18/h7,10-13,16,18H,4-6,8-9,14-15,17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/b13-12+
InChIKeyIIHPEMJYHNXKGT-OUKQBFOZSA-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-[3-[[[(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-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921130
tert-butyl N-[3-[3-[(cyclopropanecarbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108921319
tert-butyl N-[3-[[3-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921459
tert-butyl N-[3-[[4-[[(E)-3-cyclopentylprop-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920736
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921493
tert-butyl N-[3-[2-[[(E)-3-cyclopentylprop-2-enoyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920361
tert-butyl N-[3-[3-[[[2-(3-methylphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921418
tert-butyl N-[3-[3-[[(2-methoxyacetyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921371
tert-butyl N-[3-oxo-3-[[3-(3-phenylpropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108921325
tert-butyl N-[3-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921420
tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
CID 107244664
tert-butyl N-[3-[[3-[[2-(2-methoxyethoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108921513) is tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(CNC(=O)/C=C/C2CCCCC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is IIHPEMJYHNXKGT-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-24(2,3)31-23(30)25-15-14-22(29)27-20-11-7-10-19(16-20)17-26-21(28)13-12-18-8-5-4-6-9-18/h7,10-13,16,18H,4-6,8-9,14-15,17H2,1-3H3,(H,25,30)(H,26,28)(H,27,29)/b13-12+.
What are the key properties of tert-butyl N-[3-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[[[(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-[3-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).