tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate

C25H33N3O5 — CID 108920661

IUPACtert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccccc1CCC(=O)NCc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)26-16-15-23(30)28-20-12-9-18(10-13-20)17-27-22(29)14-11-19-7-5-6-8-21(19)32-4/h5-10,12-13H,11,14-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyZYMOWKQESXMGGC-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.80
Rot. Bonds10

About tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920661) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108920661
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Nametert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCOc1ccccc1CCC(=O)NCc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)26-16-15-23(30)28-20-12-9-18(10-13-20)17-27-22(29)14-11-19-7-5-6-8-21(19)32-4/h5-10,12-13H,11,14-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)
InChIKeyZYMOWKQESXMGGC-UHFFFAOYSA-N
XLogP3.80
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[4-[[[2-(2-ethylphenoxy)acetyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920594
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
tert-butyl N-[3-[3-[[2-(2-methoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108920115
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
tert-butyl N-[3-[4-[[2-(2-methoxyphenoxy)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919901
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
2-[4-[3-(2-methoxyphenyl)propanoylamino]phenyl]acetic acid
CID 17362890

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920661) is tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate is COc1ccccc1CCC(=O)NCc1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is ZYMOWKQESXMGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5/c1-25(2,3)33-24(31)26-16-15-23(30)28-20-12-9-18(10-13-20)17-27-22(29)14-11-19-7-5-6-8-21(19)32-4/h5-10,12-13H,11,14-17H2,1-4H3,(H,26,31)(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).