[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate

C21H32N4O2 — CID 174113008

IUPAC[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILES[H]/N=C(\ON(C)C(NCC)=C(CC)CCC)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C21H32N4O2/c1-7-10-16(8-2)21(24-9-3)25(6)27-20(23)17-11-12-19(26-15(4)5)18(13-17)14-22/h11-13,15,23-24H,7-10H2,1-6H3/b21-16?,23-20-
InChIKeyVKILMWFFDPOSED-KXQNQXOWSA-N
MW372.51 g/mol
LogP4.57
Rot. Bonds10

About [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate

[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate (PubChem CID 174113008) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Name[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate
PubChem CID174113008
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILES[H]/N=C(\ON(C)C(NCC)=C(CC)CCC)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C21H32N4O2/c1-7-10-16(8-2)21(24-9-3)25(6)27-20(23)17-11-12-19(26-15(4)5)18(13-17)14-22/h11-13,15,23-24H,7-10H2,1-6H3/b21-16?,23-20-
InChIKeyVKILMWFFDPOSED-KXQNQXOWSA-N
XLogP4.57
TPSA81.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(methoxymethylamino) 3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 138703182
(1-ethoxy-3H-indene-4-carboximidoyl) 3-cyano-4-propan-2-yloxybenzoate
CID 156868693
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
N-(3-cyano-4-propan-2-yloxyphenyl)-2-ethoxy-2,4-dimethylpentanamide
CID 133230029
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316
methyl 3-bromo-4-propan-2-yloxybenzoate;methyl 3-cyano-4-propan-2-yloxybenzoate
CID 159350911
4,5-di(propan-2-yloxy)benzene-1,2-dicarbonitrile
CID 141478282
(2S)-N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylhexanamide
CID 100754949
5-(disulfanyl)-2-propan-2-yloxybenzonitrile
CID 123603788
2-methoxy-5-propanoylbenzonitrile
CID 39238144
5-[2-[2-methanimidoyl-3-(3-oxohexylamino)phenyl]ethyl]-2-propan-2-yloxybenzonitrile
CID 146661512
N-(3-cyano-4-propan-2-yloxyphenyl)-2-methoxy-2-methylheptanamide
CID 133229855

Frequently Asked Questions

What is the IUPAC name of [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate (CID 174113008) is [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate is [H]/N=C(\ON(C)C(NCC)=C(CC)CCC)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is VKILMWFFDPOSED-KXQNQXOWSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-7-10-16(8-2)21(24-9-3)25(6)27-20(23)17-11-12-19(26-15(4)5)18(13-17)14-22/h11-13,15,23-24H,7-10H2,1-6H3/b21-16?,23-20-.
What are the key properties of [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate?
[[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 372.51 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-ethyl-1-(ethylamino)pent-1-enyl]-methylamino] 3-cyano-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 174113008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).