(2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile

C24H28ClN3 — CID 129041030

IUPAC(2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile
SMILESC=C(/C(C)=C(\C#N)c1c(Cl)cccc1NCC)N(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H28ClN3/c1-7-27-22-15-11-14-21(25)23(22)20(16-26)17(2)18(3)28(24(4,5)6)19-12-9-8-10-13-19/h8-15,27H,3,7H2,1-2,4-6H3/b20-17+
InChIKeyAARVLYVOXNQEDP-LVZFUZTISA-N
MW393.96 g/mol
LogP6.89
Rot. Bonds6

About (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile

(2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile (PubChem CID 129041030) has the molecular formula C24H28ClN3 and a molecular weight of 393.96 g/mol. Its IUPAC name is (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile
PubChem CID129041030
Molecular FormulaC24H28ClN3
Molecular Weight393.96 g/mol
Exact Mass393.20
IUPAC Name(2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile
SMILESC=C(/C(C)=C(\C#N)c1c(Cl)cccc1NCC)N(c1ccccc1)C(C)(C)C
InChIInChI=1S/C24H28ClN3/c1-7-27-22-15-11-14-21(25)23(22)20(16-26)17(2)18(3)28(24(4,5)6)19-12-9-8-10-13-19/h8-15,27H,3,7H2,1-2,4-6H3/b20-17+
InChIKeyAARVLYVOXNQEDP-LVZFUZTISA-N
XLogP6.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile?
The IUPAC name of (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile (CID 129041030) is (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile is C=C(/C(C)=C(\C#N)c1c(Cl)cccc1NCC)N(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile?
The InChIKey is AARVLYVOXNQEDP-LVZFUZTISA-N. The full InChI is InChI=1S/C24H28ClN3/c1-7-27-22-15-11-14-21(25)23(22)20(16-26)17(2)18(3)28(24(4,5)6)19-12-9-8-10-13-19/h8-15,27H,3,7H2,1-2,4-6H3/b20-17+.
What are the key properties of (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile?
(2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile has a molecular weight of 393.96 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(N-tert-butylanilino)-2-[2-chloro-6-(ethylamino)phenyl]-3-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 129041030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).