3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

C20H31N3O5 — CID 146499242

IUPAC3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
SMILESC#CCOCCCOCCOC(N)COc1cccc(C(=O)NCCNC)c1
InChIInChI=1S/C20H31N3O5/c1-3-10-25-11-5-12-26-13-14-27-19(21)16-28-18-7-4-6-17(15-18)20(24)23-9-8-22-2/h1,4,6-7,15,19,22H,5,8-14,16,21H2,2H3,(H,23,24)
InChIKeyPSNVAFHRGCBZHO-UHFFFAOYSA-N
MW393.48 g/mol
LogP0.37
Rot. Bonds16

About 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide

3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146499242) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
PubChem CID146499242
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
SMILESC#CCOCCCOCCOC(N)COc1cccc(C(=O)NCCNC)c1
InChIInChI=1S/C20H31N3O5/c1-3-10-25-11-5-12-26-13-14-27-19(21)16-28-18-7-4-6-17(15-18)20(24)23-9-8-22-2/h1,4,6-7,15,19,22H,5,8-14,16,21H2,2H3,(H,23,24)
InChIKeyPSNVAFHRGCBZHO-UHFFFAOYSA-N
XLogP0.37
TPSA104.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 146260560
3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
N-(2-aminoethyl)-3-[2-amino-2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 167024259
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
3-[2-(disulfanyl)-2-[2-[2-[4-oxo-4-(2-prop-2-ynoxyethylamino)butoxy]ethoxy]ethoxy]ethoxy]-N-[2-(ethylamino)ethyl]benzamide
CID 167473694
3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048597
3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-methylbenzamide
CID 146528382
3-(3-methoxypropoxy)-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500932
CID 153336637
CID 153336637
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(4-acetylbenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-prop-2-ynoxybenzamide
CID 86628961
N-[2-[(6-acetamido-2-formamidohexanoyl)amino]ethyl]-3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]benzamide
CID 155699447
3-ethoxy-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119502998

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide (CID 146499242) is 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is C#CCOCCCOCCOC(N)COc1cccc(C(=O)NCCNC)c1.
What is the InChIKey of 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is PSNVAFHRGCBZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-3-10-25-11-5-12-26-13-14-27-19(21)16-28-18-7-4-6-17(15-18)20(24)23-9-8-22-2/h1,4,6-7,15,19,22H,5,8-14,16,21H2,2H3,(H,23,24).
What are the key properties of 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide?
3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 393.48 g/mol, XLogP of 0.37, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-[2-(3-prop-2-ynoxypropoxy)ethoxy]ethoxy]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146499242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).