N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine

C21H36N4O — CID 169298705

IUPACN'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCc1ccc2nc(N(CCN)CCN)oc2c1
InChIInChI=1S/C21H36N4O/c1-2-3-4-5-6-7-8-9-10-18-11-12-19-20(17-18)26-21(24-19)25(15-13-22)16-14-23/h11-12,17H,2-10,13-16,22-23H2,1H3
InChIKeyIPXWWWRCKBQNRO-UHFFFAOYSA-N
MW360.55 g/mol
LogP4.23
Rot. Bonds14

About N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine

N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine (PubChem CID 169298705) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
PubChem CID169298705
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC NameN'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
SMILESCCCCCCCCCCc1ccc2nc(N(CCN)CCN)oc2c1
InChIInChI=1S/C21H36N4O/c1-2-3-4-5-6-7-8-9-10-18-11-12-19-20(17-18)26-21(24-19)25(15-13-22)16-14-23/h11-12,17H,2-10,13-16,22-23H2,1H3
InChIKeyIPXWWWRCKBQNRO-UHFFFAOYSA-N
XLogP4.23
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine 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

5-(2-methyl-1,3-benzoxazol-6-yl)pentan-1-amine
CID 96671897
N'-(1,3-benzoxazol-2-yl)-N'-ethylpropane-1,3-diamine
CID 61034495
6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
CID 163207320
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
5-decyl-2-propyl-1,3-benzoxazole
CID 170290487
5-hexyl-2,1-benzoxazole
CID 67428242
3-hexylacridine
CID 21394642
2-N-methyl-2-N-(3-phenylpropyl)-1,3-benzoxazole-2,6-diamine
CID 79882308
6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
CID 169298595
6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 172873735
5-hexyl-2-(4-octylphenyl)-1,3-benzoxazole
CID 19021147
methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 56945266

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
The IUPAC name of N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine (CID 169298705) is N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine is CCCCCCCCCCc1ccc2nc(N(CCN)CCN)oc2c1.
What is the InChIKey of N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
The InChIKey is IPXWWWRCKBQNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-2-3-4-5-6-7-8-9-10-18-11-12-19-20(17-18)26-21(24-19)25(15-13-22)16-14-23/h11-12,17H,2-10,13-16,22-23H2,1H3.
What are the key properties of N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine?
N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine has a molecular weight of 360.55 g/mol, XLogP of 4.23, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 169298705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).