4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine

C14H21N5O — CID 114515011

IUPAC4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN1CCC(CCNc2ccc(N)c3nonc23)CC1
InChIInChI=1S/C14H21N5O/c1-19-8-5-10(6-9-19)4-7-16-12-3-2-11(15)13-14(12)18-20-17-13/h2-3,10,16H,4-9,15H2,1H3
InChIKeyRBYHCQWULBJQRK-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.95
Rot. Bonds4

About 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine

4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 114515011) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID114515011
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
SMILESCN1CCC(CCNc2ccc(N)c3nonc23)CC1
InChIInChI=1S/C14H21N5O/c1-19-8-5-10(6-9-19)4-7-16-12-3-2-11(15)13-14(12)18-20-17-13/h2-3,10,16H,4-9,15H2,1H3
InChIKeyRBYHCQWULBJQRK-UHFFFAOYSA-N
XLogP1.95
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518623
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
4,5-dichloro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514955
3,4-difluoro-2-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,2-diamine
CID 114514963
[4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]phenyl]-phenylmethanone
CID 66552910
2-chloro-5-methyl-4-N-[2-(1-methylpiperidin-4-yl)ethyl]benzene-1,4-diamine
CID 114514975
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
CID 43551602
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
CID 83116182
5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzamide
CID 114516569
4-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516573

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine (CID 114515011) is 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine is CN1CCC(CCNc2ccc(N)c3nonc23)CC1.
What is the InChIKey of 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is RBYHCQWULBJQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O/c1-19-8-5-10(6-9-19)4-7-16-12-3-2-11(15)13-14(12)18-20-17-13/h2-3,10,16H,4-9,15H2,1H3.
What are the key properties of 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine?
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 275.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 114515011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).