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

C27H37N3O6 — CID 108920582

IUPACtert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCCOc1ccc(CCC(=O)NCc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C27H37N3O6/c1-6-35-22-13-9-19(17-23(22)34-5)10-14-24(31)29-18-20-7-11-21(12-8-20)30-25(32)15-16-28-26(33)36-27(2,3)4/h7-9,11-13,17H,6,10,14-16,18H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyAQOMMHOPBQIFIC-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.20
Rot. Bonds12

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

tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 108920582) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
PubChem CID108920582
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nametert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
SMILESCCOc1ccc(CCC(=O)NCc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C27H37N3O6/c1-6-35-22-13-9-19(17-23(22)34-5)10-14-24(31)29-18-20-7-11-21(12-8-20)30-25(32)15-16-28-26(33)36-27(2,3)4/h7-9,11-13,17H,6,10,14-16,18H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)
InChIKeyAQOMMHOPBQIFIC-UHFFFAOYSA-N
XLogP4.20
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[[3-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921357
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491
3-(4-ethoxy-3-methoxyphenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 108933802
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
tert-butyl N-[3-[4-[[3-(2-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920661
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920282
3-(4-ethoxy-3-methoxyphenyl)-N-(4-iodophenyl)propanamide
CID 19221776
N-[4-(dimethylamino)phenyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221846
4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]benzamide
CID 108743920
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate (CID 108920582) is tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate is CCOc1ccc(CCC(=O)NCc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2)cc1OC.
What is the InChIKey of tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is AQOMMHOPBQIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-6-35-22-13-9-19(17-23(22)34-5)10-14-24(31)29-18-20-7-11-21(12-8-20)30-25(32)15-16-28-26(33)36-27(2,3)4/h7-9,11-13,17H,6,10,14-16,18H2,1-5H3,(H,28,33)(H,29,31)(H,30,32).
What are the key properties of tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108920582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).