tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate

C20H31N3O6 — CID 108918803

IUPACtert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CC(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C20H31N3O6/c1-20(2,3)29-19(26)23-13-18(25)22-10-6-9-21-17(24)12-14-7-8-15(27-4)16(11-14)28-5/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyZFVLCIAUDRDOLP-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.39
Rot. Bonds10

About tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate (PubChem CID 108918803) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
PubChem CID108918803
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Nametert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
SMILESCOc1ccc(CC(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C20H31N3O6/c1-20(2,3)29-19(26)23-13-18(25)22-10-6-9-21-17(24)12-14-7-8-15(27-4)16(11-14)28-5/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyZFVLCIAUDRDOLP-UHFFFAOYSA-N
XLogP1.39
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[3-(methylamino)propyl]acetamide
CID 43600817
tert-butyl N-[2-[3-[[2-(2-methoxyphenoxy)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918782
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
CID 108919920
tert-butyl N-[2-[2-[[2-(2-methoxyphenyl)acetyl]amino]ethylamino]-2-oxoethyl]carbamate
CID 108916244
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-[2-(3-cyclopentyloxy-4-methoxyphenyl)ethylamino]-2-oxoethyl]carbamate
CID 19707495
tert-butyl N-[1-amino-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-oxopropan-2-yl]carbamate
CID 66741733
tert-butyl N-[2-[3-[(3,5-dimethoxybenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918698
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate (CID 108918803) is tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate is COc1ccc(CC(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate?
The InChIKey is ZFVLCIAUDRDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O6/c1-20(2,3)29-19(26)23-13-18(25)22-10-6-9-21-17(24)12-14-7-8-15(27-4)16(11-14)28-5/h7-8,11H,6,9-10,12-13H2,1-5H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 409.48 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).