(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

C23H33N5O2 — CID 164857749

IUPAC(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(N2CCN(Cc3ncco3)CC2)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C23H33N5O2/c1-18-14-19(28-10-8-27(9-11-28)17-23-26-7-13-30-23)5-6-21(18)22(24)16-25-15-20-4-2-3-12-29-20/h5-7,13-14,16,20,25H,2-4,8-12,15,17,24H2,1H3/b22-16-
InChIKeyZPEPKOAUCHMSRI-JWGURIENSA-N
MW411.55 g/mol
LogP2.72
Rot. Bonds7

About (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine

(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine (PubChem CID 164857749) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
PubChem CID164857749
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
SMILESCc1cc(N2CCN(Cc3ncco3)CC2)ccc1/C(N)=C/NCC1CCCCO1
InChIInChI=1S/C23H33N5O2/c1-18-14-19(28-10-8-27(9-11-28)17-23-26-7-13-30-23)5-6-21(18)22(24)16-25-15-20-4-2-3-12-29-20/h5-7,13-14,16,20,25H,2-4,8-12,15,17,24H2,1H3/b22-16-
InChIKeyZPEPKOAUCHMSRI-JWGURIENSA-N
XLogP2.72
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(2,5-diazaspiro[3.4]octan-2-yl)-2-methylphenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857557
(Z)-1-(4-but-1-ynyl-2-methylphenyl)-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164858003
1-[3-[4-[(Z)-1-amino-2-(oxan-2-ylmethylamino)ethenyl]-3-methylphenyl]prop-2-ynyl]pyrrolidine-2-carboxylic acid
CID 164857486
(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
(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
(Z)-1-[5-(3,3-dimethylazetidin-1-yl)-3-propan-2-yl-2-pyridinyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine
CID 164857067
1-[3-methyl-4-[3-[[(2R)-oxan-2-yl]methyl]imidazol-4-yl]phenyl]-4-(pyridin-2-ylmethyl)piperazine
CID 164858035
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzenecarbothioamide
CID 81269941
2-methyl-N-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 82834994

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The IUPAC name of (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) is (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine.
What is the SMILES notation for (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The canonical SMILES for (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is Cc1cc(N2CCN(Cc3ncco3)CC2)ccc1/C(N)=C/NCC1CCCCO1.
What is the InChIKey of (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
The InChIKey is ZPEPKOAUCHMSRI-JWGURIENSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-18-14-19(28-10-8-27(9-11-28)17-23-26-7-13-30-23)5-6-21(18)22(24)16-25-15-20-4-2-3-12-29-20/h5-7,13-14,16,20,25H,2-4,8-12,15,17,24H2,1H3/b22-16-.
What are the key properties of (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine?
(Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine has a molecular weight of 411.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-methyl-4-[4-(1,3-oxazol-2-ylmethyl)piperazin-1-yl]phenyl]-N'-(oxan-2-ylmethyl)ethene-1,2-diamine is sourced from PubChem (CID 164857749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).