tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate

C20H31N3O5 — CID 108919087

IUPACtert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(OCC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C20H31N3O5/c1-14-6-7-16(12-15(14)2)27-13-18(25)22-11-10-21-17(24)8-9-23-19(26)28-20(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyMGGKDXCRIMCTHS-UHFFFAOYSA-N
MW393.48 g/mol
LogP1.83
Rot. Bonds9

About tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate (PubChem CID 108919087) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
PubChem CID108919087
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(OCC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C20H31N3O5/c1-14-6-7-16(12-15(14)2)27-13-18(25)22-11-10-21-17(24)8-9-23-19(26)28-20(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyMGGKDXCRIMCTHS-UHFFFAOYSA-N
XLogP1.83
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572647
tert-butyl N-[3-[[4-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920493
tert-butyl N-[3-[[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921269
tert-butyl N-[3-oxo-3-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethylamino]propyl]carbamate
CID 108919090
phenyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572636
2-(3,4-dimethylphenoxy)-N-[8-[[2-(3,4-dimethylphenoxy)acetyl]amino]octyl]acetamide
CID 17233359
2-chloroethyl N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]carbamate
CID 108572652
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
2-(3,4-dimethylphenoxy)-N-[2-(methanesulfonamido)ethyl]acetamide
CID 36904254
N-[2-(dimethylamino)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 19165327
2-(3,4-dimethylphenoxy)-N-(3-methylbutyl)acetamide
CID 21368057
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate (CID 108919087) is tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate is Cc1ccc(OCC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
The InChIKey is MGGKDXCRIMCTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-14-6-7-16(12-15(14)2)27-13-18(25)22-11-10-21-17(24)8-9-23-19(26)28-20(3,4)5/h6-7,12H,8-11,13H2,1-5H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).