tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

C25H31N3O4 — CID 108920713

IUPACtert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCc1ccc(/C=C/C(=O)NCc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O4/c1-18-5-7-19(8-6-18)11-14-22(29)27-17-20-9-12-21(13-10-20)28-23(30)15-16-26-24(31)32-25(2,3)4/h5-14H,15-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)/b14-11+
InChIKeyOOZDWLVZZGTIJC-SDNWHVSQSA-N
MW437.54 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920713) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108920713
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Nametert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCc1ccc(/C=C/C(=O)NCc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H31N3O4/c1-18-5-7-19(8-6-18)11-14-22(29)27-17-20-9-12-21(13-10-20)28-23(30)15-16-26-24(31)32-25(2,3)4/h5-14H,15-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)/b14-11+
InChIKeyOOZDWLVZZGTIJC-SDNWHVSQSA-N
XLogP4.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.18
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-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[4-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920707
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-[3-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921493
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[2-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916281
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920616
tert-butyl N-[3-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920439
tert-butyl N-[3-[3-[3-(4-methylphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920089
tert-butyl N-[2-[4-[[[4-(4-methylphenyl)-4-oxobutanoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917580

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920713) is tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is Cc1ccc(/C=C/C(=O)NCc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is OOZDWLVZZGTIJC-SDNWHVSQSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-18-5-7-19(8-6-18)11-14-22(29)27-17-20-9-12-21(13-10-20)28-23(30)15-16-26-24(31)32-25(2,3)4/h5-14H,15-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)/b14-11+.
What are the key properties of tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.18, 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-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).