3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide

C23H38N6O5 — CID 164792384

IUPAC3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
SMILESCC(C)(C)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H38N6O5/c1-22(2,3)26-11-10-25-21(31)17-8-7-9-18(14-17)34-16-20(28-29-24)33-13-12-32-15-19(30)27-23(4,5)6/h7-9,14,20,26H,10-13,15-16H2,1-6H3,(H,25,31)(H,27,30)
InChIKeyURWDLDADPGINNB-UHFFFAOYSA-N
MW478.59 g/mol
LogP2.77
Rot. Bonds14

About 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide

3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide (PubChem CID 164792384) has the molecular formula C23H38N6O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
PubChem CID164792384
Molecular FormulaC23H38N6O5
Molecular Weight478.59 g/mol
Exact Mass478.29
IUPAC Name3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide
SMILESCC(C)(C)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H38N6O5/c1-22(2,3)26-11-10-25-21(31)17-8-7-9-18(14-17)34-16-20(28-29-24)33-13-12-32-15-19(30)27-23(4,5)6/h7-9,14,20,26H,10-13,15-16H2,1-6H3,(H,25,31)(H,27,30)
InChIKeyURWDLDADPGINNB-UHFFFAOYSA-N
XLogP2.77
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-sulfanylethyl 2-[2-[1-azido-2-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]ethoxy]ethoxy]acetate
CID 166770573
3-[2-azido-2-[2-[2-(4-methylpent-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048686
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
N-(2-aminoethyl)-3-(2-azido-2-ethoxyethoxy)benzamide
CID 90399776
3-[2-azido-2-[2-(2-ethoxy-2-oxoethoxy)ethoxy]ethoxy]benzoic acid
CID 59771771
2-[2-[1-azido-2-(3-methylphenoxy)ethoxy]ethoxy]-N-(4,4-dimethylpent-2-ynyl)acetamide
CID 169079678
(2S)-2-[[3-[4-[[3-[2-azido-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]benzoyl]amino]butanoyl]-5-[[(1S)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 163824091
3-[2-azido-2-[2-[2-[4-[2-(4-methylpent-2-ynoxy)ethylamino]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]-N-(3-methylbutyl)benzamide
CID 168756251
N-(2-aminoethyl)-3-[2-amino-2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 167024259
1-[3-[2-azido-2-(2-hydroxyethoxy)ethoxy]phenyl]ethanone
CID 137418489
3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
N-[3-[2-azido-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(ethylamino)ethoxy]ethoxy]propanamide
CID 155048765

Frequently Asked Questions

What is the IUPAC name of 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide?
The IUPAC name of 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide (CID 164792384) is 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide.
What is the SMILES notation for 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide?
The canonical SMILES for 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide is CC(C)(C)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide?
The InChIKey is URWDLDADPGINNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O5/c1-22(2,3)26-11-10-25-21(31)17-8-7-9-18(14-17)34-16-20(28-29-24)33-13-12-32-15-19(30)27-23(4,5)6/h7-9,14,20,26H,10-13,15-16H2,1-6H3,(H,25,31)(H,27,30).
What are the key properties of 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide?
3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide has a molecular weight of 478.59 g/mol, XLogP of 2.77, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-azido-2-[2-[2-(tert-butylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(tert-butylamino)ethyl]benzamide is sourced from PubChem (CID 164792384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).