azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium

C29H39ClFN3O2Y-2 — CID 172604278

IUPACazanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium
SMILESCC.COOc1cc[c-]c(-c2cc(C(CN)c3ccccc3)ccc2Cl)c1F.NC1CCCCC1.[NH2-].[Y]
InChIInChI=1S/C21H18ClFNO2.C6H13N.C2H6.H2N.Y/c1-25-26-20-9-5-8-16(21(20)23)17-12-15(10-11-19(17)22)18(13-24)14-6-3-2-4-7-14;7-6-4-2-1-3-5-6;1-2;;/h2-7,9-12,18H,13,24H2,1H3;6H,1-5,7H2;1-2H3;1H2;/q-1;;;-1;
InChIKeyFEMPVYUVZHXZSL-UHFFFAOYSA-N
MW605.01 g/mol
LogP8.00
Rot. Bonds6

About azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium

azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium (PubChem CID 172604278) has the molecular formula C29H39ClFN3O2Y-2 and a molecular weight of 605.01 g/mol. Its IUPAC name is azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium.

Molecular Properties

Compound Nameazanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium
PubChem CID172604278
Molecular FormulaC29H39ClFN3O2Y-2
Molecular Weight605.01 g/mol
Exact Mass604.18
IUPAC Nameazanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium
SMILESCC.COOc1cc[c-]c(-c2cc(C(CN)c3ccccc3)ccc2Cl)c1F.NC1CCCCC1.[NH2-].[Y]
InChIInChI=1S/C21H18ClFNO2.C6H13N.C2H6.H2N.Y/c1-25-26-20-9-5-8-16(21(20)23)17-12-15(10-11-19(17)22)18(13-24)14-6-3-2-4-7-14;7-6-4-2-1-3-5-6;1-2;;/h2-7,9-12,18H,13,24H2,1H3;6H,1-5,7H2;1-2H3;1H2;/q-1;;;-1;
InChIKeyFEMPVYUVZHXZSL-UHFFFAOYSA-N
XLogP8.00
TPSA104.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium 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

azanide;2-[4-chloro-3-(2-fluorobenzene-6-id-1-yl)phenyl]-2-phenylethanamine;hexan-1-amine;tungsten(2+)
CID 172604714
2-[4-chloro-3-(2-fluoro-6-methylphenyl)phenyl]-2-phenylethanamine
CID 172604544
2-[4-chloro-3-[2-fluoro-3-(pyridin-2-ylmethoxy)phenyl]phenyl]-2-phenylethanamine
CID 172604933
(2S)-2-(3,4-dichlorophenyl)-2-phenylethanamine
CID 26249036
2-[5-(2-amino-1-phenylethyl)-2-chlorophenyl]-3,4-difluorobenzonitrile
CID 172604169
2-[5-[2-[(4-aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-4-[2-[2-(dimethylamino)-2-oxoethoxy]ethoxy]-3-fluorobenzamide
CID 172604736
2-(3,5-dichlorophenyl)-2-phenylethanamine
CID 5170020
2-(4-chlorophenyl)-2-(3-methoxyphenyl)ethanamine
CID 82023304
4-N-[1-(4-chloro-3-fluorophenyl)ethyl]cyclohexane-1,4-diamine
CID 83068982
cycloheptanamine;phenylmethanamine
CID 162192852
2-[2-chloro-5-[2-[(4-hydroxy-4-methylcyclohexyl)amino]-1-phenylethyl]phenyl]-3-fluoro-4-(2-methoxyethoxy)benzamide
CID 172604925
2-(5-chloro-2-methoxyphenyl)-2-phenylethanamine
CID 82501011

Frequently Asked Questions

What is the IUPAC name of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
The IUPAC name of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium (CID 172604278) is azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium.
What is the SMILES notation for azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
The canonical SMILES for azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium is CC.COOc1cc[c-]c(-c2cc(C(CN)c3ccccc3)ccc2Cl)c1F.NC1CCCCC1.[NH2-].[Y].
What is the InChIKey of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
The InChIKey is FEMPVYUVZHXZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFNO2.C6H13N.C2H6.H2N.Y/c1-25-26-20-9-5-8-16(21(20)23)17-12-15(10-11-19(17)22)18(13-24)14-6-3-2-4-7-14;7-6-4-2-1-3-5-6;1-2;;/h2-7,9-12,18H,13,24H2,1H3;6H,1-5,7H2;1-2H3;1H2;/q-1;;;-1;.
What are the key properties of azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium?
azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium has a molecular weight of 605.01 g/mol, XLogP of 8.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;2-[4-chloro-3-(2-fluoro-3-methylperoxybenzene-6-id-1-yl)phenyl]-2-phenylethanamine;cyclohexanamine;ethane;yttrium is sourced from PubChem (CID 172604278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).