(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

C21H32N4O — CID 164857557

IUPAC(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(N2CC3(CCCN3)C2)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C21H32N4O/c1-16-11-17(25-14-21(15-25)8-4-9-24-21)6-7-19(16)20(22)13-23-12-18-5-2-3-10-26-18/h6-7,11,13,18,23-24H,2-5,8-10,12,14-15,22H2,1H3/b20-13-
InChIKeyMUUXUAMMASOBTF-MOSHPQCFSA-N
MW356.51 g/mol
LogP2.35
Rot. Bonds5

About (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (PubChem CID 164857557) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
PubChem CID164857557
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(N2CC3(CCCN3)C2)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C21H32N4O/c1-16-11-17(25-14-21(15-25)8-4-9-24-21)6-7-19(16)20(22)13-23-12-18-5-2-3-10-26-18/h6-7,11,13,18,23-24H,2-5,8-10,12,14-15,22H2,1H3/b20-13-
InChIKeyMUUXUAMMASOBTF-MOSHPQCFSA-N
XLogP2.35
TPSA62.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[2-methyl-4-(2-pyridin-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857170
(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857749
(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
(Z)-1-[2-methyl-4-[3-(propan-2-ylamino)prop-1-ynyl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857924
(Z)-1-[4-[(Z)-1-amino-3-ethyliminoprop-1-en-2-yl]-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857931
N-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]-2-cyclopropylacetamide
CID 164857676
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
CID 164857486
(Z)-1-[5-(3,3-dimethylazetidin-1-yl)-3-propan-2-yl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857067
[3-methyl-1-[3-methyl-4-[2-(oxan-2-ylmethylimino)ethanehydrazonoyl]phenyl]azetidin-3-yl]methanamine
CID 164857824
(2Z)-2-[4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164856837
(Z)-1-[5-[3-(4,4-difluoropiperidin-1-yl)prop-1-ynyl]-3-methyl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857603
(2Z)-2-[4-(7-benzyl-2,7-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857739

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The IUPAC name of (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (CID 164857557) is (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is Cc1cc(N2CC3(CCCN3)C2)ccc1/C(N)=C/NCC1CCCCO1.
What is the InChIKey of (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The InChIKey is MUUXUAMMASOBTF-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16-11-17(25-14-21(15-25)8-4-9-24-21)6-7-19(16)20(22)13-23-12-18-5-2-3-10-26-18/h6-7,11,13,18,23-24H,2-5,8-10,12,14-15,22H2,1H3/b20-13-.
What are the key properties of (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
(Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine has a molecular weight of 356.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is sourced from PubChem (CID 164857557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).