(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid

C22H31N3O2 — CID 135158014

IUPAC(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid
SMILESC=N/C(=N\C=C(/C)C(=O)O)N(CC)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H31N3O2/c1-8-25(20(23-7)24-14-15(2)19(26)27)16-9-10-17-18(13-16)22(5,6)12-11-21(17,3)4/h9-10,13-14H,7-8,11-12H2,1-6H3,(H,26,27)/b15-14+,24-20+
InChIKeyHTSVAYUZPQSUFK-HPSOTFSKSA-N
MW369.51 g/mol
LogP4.91
Rot. Bonds4

About (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid

(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid (PubChem CID 135158014) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid
PubChem CID135158014
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid
SMILESC=N/C(=N\C=C(/C)C(=O)O)N(CC)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H31N3O2/c1-8-25(20(23-7)24-14-15(2)19(26)27)16-9-10-17-18(13-16)22(5,6)12-11-21(17,3)4/h9-10,13-14H,7-8,11-12H2,1-6H3,(H,26,27)/b15-14+,24-20+
InChIKeyHTSVAYUZPQSUFK-HPSOTFSKSA-N
XLogP4.91
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid (CID 135158014) is (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid is C=N/C(=N\C=C(/C)C(=O)O)N(CC)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid?
The InChIKey is HTSVAYUZPQSUFK-HPSOTFSKSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-8-25(20(23-7)24-14-15(2)19(26)27)16-9-10-17-18(13-16)22(5,6)12-11-21(17,3)4/h9-10,13-14H,7-8,11-12H2,1-6H3,(H,26,27)/b15-14+,24-20+.
What are the key properties of (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid?
(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid is sourced from PubChem (CID 135158014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).