4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane

C21H39N3O3 — CID 142267550

IUPAC4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane
SMILESCC.CCCCCCCN(C)C(=O)c1ccc(CNCCCN(O)O)cc1
InChIInChI=1S/C19H33N3O3.C2H6/c1-3-4-5-6-7-14-21(2)19(23)18-11-9-17(10-12-18)16-20-13-8-15-22(24)25;1-2/h9-12,20,24-25H,3-8,13-16H2,1-2H3;1-2H3
InChIKeyUMDXMWHWBKKXGC-UHFFFAOYSA-N
MW381.56 g/mol
LogP4.32
Rot. Bonds13

About 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane

4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane (PubChem CID 142267550) has the molecular formula C21H39N3O3 and a molecular weight of 381.56 g/mol. Its IUPAC name is 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane.

Molecular Properties

Compound Name4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane
PubChem CID142267550
Molecular FormulaC21H39N3O3
Molecular Weight381.56 g/mol
Exact Mass381.30
IUPAC Name4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane
SMILESCC.CCCCCCCN(C)C(=O)c1ccc(CNCCCN(O)O)cc1
InChIInChI=1S/C19H33N3O3.C2H6/c1-3-4-5-6-7-14-21(2)19(23)18-11-9-17(10-12-18)16-20-13-8-15-22(24)25;1-2/h9-12,20,24-25H,3-8,13-16H2,1-2H3;1-2H3
InChIKeyUMDXMWHWBKKXGC-UHFFFAOYSA-N
XLogP4.32
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane 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

formaldehyde;N-hexyl-4-[(4-hydroxybutylamino)methyl]-N-pentylbenzamide;methanol
CID 142267477
1-N,4-N-bis[2-[ethyl(nonyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 139952652
1-N,4-N-bis[2-[ethyl(heptyl)amino]ethyl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 139953556
4-iodo-N-methyl-N-pentylbenzamide
CID 61400602
1-[4-(butylaminomethyl)phenyl]octan-1-one
CID 142267372
4-[(heptylamino)methyl]-N-methylbenzamide
CID 43114052
N-(5-hydroxypentyl)-N-methyl-4-(propylamino)benzamide
CID 107201178
4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
CID 61198157
4-N-butyl-1-N-(4-ethylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048817
ethane;formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propane
CID 142267356
4-[butyl(methyl)carbamoyl]benzoic acid
CID 43452774
4-N-butyl-4-N-methyl-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047745

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane?
The IUPAC name of 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane (CID 142267550) is 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane.
What is the SMILES notation for 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane?
The canonical SMILES for 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane is CC.CCCCCCCN(C)C(=O)c1ccc(CNCCCN(O)O)cc1.
What is the InChIKey of 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane?
The InChIKey is UMDXMWHWBKKXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3.C2H6/c1-3-4-5-6-7-14-21(2)19(23)18-11-9-17(10-12-18)16-20-13-8-15-22(24)25;1-2/h9-12,20,24-25H,3-8,13-16H2,1-2H3;1-2H3.
What are the key properties of 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane?
4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane has a molecular weight of 381.56 g/mol, XLogP of 4.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dihydroxyamino)propylamino]methyl]-N-heptyl-N-methylbenzamide;ethane is sourced from PubChem (CID 142267550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).