5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile

C25H31N3O2 — CID 146661512

IUPAC5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile
SMILES[H]/N=C/c1c(CCc2ccc(OC(C)C)c(C#N)c2)cccc1NCCC(=O)CCC
InChIInChI=1S/C25H31N3O2/c1-4-6-22(29)13-14-28-24-8-5-7-20(23(24)17-27)11-9-19-10-12-25(30-18(2)3)21(15-19)16-26/h5,7-8,10,12,15,17-18,27-28H,4,6,9,11,13-14H2,1-3H3/b27-17+
InChIKeyAHORLTCEIHYDDD-WPWMEQJKSA-N
MW405.54 g/mol
LogP5.30
Rot. Bonds12

About 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile

5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile (PubChem CID 146661512) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile
PubChem CID146661512
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile
SMILES[H]/N=C/c1c(CCc2ccc(OC(C)C)c(C#N)c2)cccc1NCCC(=O)CCC
InChIInChI=1S/C25H31N3O2/c1-4-6-22(29)13-14-28-24-8-5-7-20(23(24)17-27)11-9-19-10-12-25(30-18(2)3)21(15-19)16-26/h5,7-8,10,12,15,17-18,27-28H,4,6,9,11,13-14H2,1-3H3/b27-17+
InChIKeyAHORLTCEIHYDDD-WPWMEQJKSA-N
XLogP5.30
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
CID 100754949
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316
N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
CID 133229855
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
2-methoxy-5-[2-(propylamino)ethyl]benzonitrile
CID 65340802
(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 138703182
[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 174113008
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
2-(4-amino-2-cyanophenoxy)-N-propylpropanamide
CID 61268838
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile (CID 146661512) is 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile is [H]/N=C/c1c(CCc2ccc(OC(C)C)c(C#N)c2)cccc1NCCC(=O)CCC.
What is the InChIKey of 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile?
The InChIKey is AHORLTCEIHYDDD-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-6-22(29)13-14-28-24-8-5-7-20(23(24)17-27)11-9-19-10-12-25(30-18(2)3)21(15-19)16-26/h5,7-8,10,12,15,17-18,27-28H,4,6,9,11,13-14H2,1-3H3/b27-17+.
What are the key properties of 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile?
5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile has a molecular weight of 405.54 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 146661512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).