3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile

C28H31N5O3 — CID 167291080

IUPAC3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile
SMILES[H]/N=C(\c1cc(C#N)cc(OC)c1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1NC1CCCCO1
InChIInChI=1S/C28H31N5O3/c1-17-16-31-33-18(2)27(17)19(3)36-22-8-9-25(32-26-7-5-6-10-35-26)24(14-22)28(30)21-11-20(15-29)12-23(13-21)34-4/h8-9,11-14,16,19,26,30,32H,5-7,10H2,1-4H3/b30-28+/t19-,26?/m1/s1
InChIKeyDKMFSOZTPKCWLY-IBVSUCOHSA-N
MW485.59 g/mol
LogP5.47
Rot. Bonds8

About 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile

3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile (PubChem CID 167291080) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile
PubChem CID167291080
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile
SMILES[H]/N=C(\c1cc(C#N)cc(OC)c1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1NC1CCCCO1
InChIInChI=1S/C28H31N5O3/c1-17-16-31-33-18(2)27(17)19(3)36-22-8-9-25(32-26-7-5-6-10-35-26)24(14-22)28(30)21-11-20(15-29)12-23(13-21)34-4/h8-9,11-14,16,19,26,30,32H,5-7,10H2,1-4H3/b30-28+/t19-,26?/m1/s1
InChIKeyDKMFSOZTPKCWLY-IBVSUCOHSA-N
XLogP5.47
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
CID 167155914
4-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-N-(2-methoxyethyl)pyridin-2-amine
CID 167291024
5-cyano-3,4-dimethyl-N-[4-(oxan-2-ylamino)-3-(pyrimidine-4-carboximidoyl)phenyl]pyridine-2-carboxamide
CID 155482263
3-[5-[(1S)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1H-indazol-3-yl]-5-methoxybenzonitrile
CID 167291099
4-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-[6-(3-ethyl-3-propylazetidin-1-yl)pyridine-3-carboximidoyl]aniline;molecular hydrogen
CID 164566017
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-(iodophosphanylamino)benzenecarboximidoyl]-2-fluoropyridine-3-carbonitrile
CID 170708961
5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
CID 169101635
6-chloro-5-cyano-N-[3-(2,2-difluoroethanimidoyl)-4-(oxan-2-ylamino)phenyl]-3,4-dimethylpyridine-2-carboxamide
CID 155481957
(Z)-4-imino-2-(4-methoxy-2-methylphenyl)-3-methyl-N-(oxan-2-yl)but-2-enamide
CID 144623563
5-[2-amino-5-[(3,5-dimethylpyridazin-4-yl)methoxy]benzenecarboximidoyl]-3-fluoro-2-methoxybenzonitrile
CID 166462525
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]benzenecarboximidoyl]-2-(3-methyl-3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 170708567

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile?
The IUPAC name of 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile (CID 167291080) is 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile is [H]/N=C(\c1cc(C#N)cc(OC)c1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1NC1CCCCO1.
What is the InChIKey of 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile?
The InChIKey is DKMFSOZTPKCWLY-IBVSUCOHSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17-16-31-33-18(2)27(17)19(3)36-22-8-9-25(32-26-7-5-6-10-35-26)24(14-22)28(30)21-11-20(15-29)12-23(13-21)34-4/h8-9,11-14,16,19,26,30,32H,5-7,10H2,1-4H3/b30-28+/t19-,26?/m1/s1.
What are the key properties of 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile?
3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile has a molecular weight of 485.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-2-(oxan-2-ylamino)benzenecarboximidoyl]-5-methoxybenzonitrile is sourced from PubChem (CID 167291080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).