4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide

C22H35N3O4 — CID 169214944

IUPAC4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCNCC#Cc1ccc(C(=O)NCCOCCOCCOCCNC(C)C)cc1
InChIInChI=1S/C22H35N3O4/c1-19(2)24-11-13-27-15-17-29-18-16-28-14-12-25-22(26)21-8-6-20(7-9-21)5-4-10-23-3/h6-9,19,23-24H,10-18H2,1-3H3,(H,25,26)
InChIKeyDVSSMGAQJWXGRB-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.04
Rot. Bonds15

About 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 169214944) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID169214944
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCNCC#Cc1ccc(C(=O)NCCOCCOCCOCCNC(C)C)cc1
InChIInChI=1S/C22H35N3O4/c1-19(2)24-11-13-27-15-17-29-18-16-28-14-12-25-22(26)21-8-6-20(7-9-21)5-4-10-23-3/h6-9,19,23-24H,10-18H2,1-3H3,(H,25,26)
InChIKeyDVSSMGAQJWXGRB-UHFFFAOYSA-N
XLogP1.04
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylpent-1-ynyl)-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 170007842
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-(3-methylbut-1-ynyl)benzamide
CID 142616395
4-pent-1-ynyl-N-[2-[2-[2-[2-(propylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 155740710
1-N-[2-(2-methoxyethoxy)ethyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide;molecular hydrogen
CID 166130832
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
N-[2-[2-(methylamino)ethoxy]ethyl]benzamide
CID 166579726
4-(3-aminoprop-1-ynyl)-N-(3-methylbutyl)benzamide
CID 54922312
4-(methylamino)-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 55046818
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390666
4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 162478688

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 169214944) is 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide is CNCC#Cc1ccc(C(=O)NCCOCCOCCOCCNC(C)C)cc1.
What is the InChIKey of 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is DVSSMGAQJWXGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-19(2)24-11-13-27-15-17-29-18-16-28-14-12-25-22(26)21-8-6-20(7-9-21)5-4-10-23-3/h6-9,19,23-24H,10-18H2,1-3H3,(H,25,26).
What are the key properties of 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 405.54 g/mol, XLogP of 1.04, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 169214944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).