(E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine

C23H25NO4 — CID 6446307

IUPAC(E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine
SMILESCNC1C=CC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21N.C4H4O4/c1-20-18-12-14-19(15-13-18,16-8-4-2-5-9-16)17-10-6-3-7-11-17;5-3(6)1-2-4(7)8/h2-12,14,18,20H,13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIAFFPZAASOXPKD-WLHGVMLRSA-N
MW379.46 g/mol
LogP3.62
Rot. Bonds5

About (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine

(E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine (PubChem CID 6446307) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine
PubChem CID6446307
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine
SMILESCNC1C=CC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H21N.C4H4O4/c1-20-18-12-14-19(15-13-18,16-8-4-2-5-9-16)17-10-6-3-7-11-17;5-3(6)1-2-4(7)8/h2-12,14,18,20H,13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIAFFPZAASOXPKD-WLHGVMLRSA-N
XLogP3.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,3-diphenylpropylamino)-4-oxobut-2-enoic acid
CID 1865153
6-(3,3-Diphenylpropyl)guvacine
CID 195763
(E)-3-[4-[(E)-1-(6-oxo-1H-pyridin-3-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802205
3-Pyridinecarboxylic acid, 6-(3,3-diphenylpropyl)-1,2,5,6-tetrahydro-
CID 195764
CB 2201
CID 6444786
Benzeneethanamine, 4-butyl-N,alpha-dimethyl-, (E)-2-butenedioate (1:1)
CID 6445249
Benzeneethanamine, 4-pentyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445250
Benzeneethanamine, 4-hexyl-alpha-methyl-, (E)-2-butenedioate (1:1)
CID 6445251
Benzeneethanamine, 4-heptyl-alpha-methyl-, (Z)-2-butenedioate (1:1)
CID 6445252
Cpg 191
CID 6445880
(2E,4R)-5-(1,1'-Biphenyl)-4-yl-4-(((1,1-dimethylethoxy)carbonyl)amino)-2-methyl-2-pentenoic acid
CID 56846981
(E)-(S)-5-Biphenyl-4-yl-4-(phosphonomethyl-amino)-pent-2-enoic acid
CID 44283801

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine (CID 6446307) is (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine is CNC1C=CC(c2ccccc2)(c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine?
The InChIKey is IAFFPZAASOXPKD-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H21N.C4H4O4/c1-20-18-12-14-19(15-13-18,16-8-4-2-5-9-16)17-10-6-3-7-11-17;5-3(6)1-2-4(7)8/h2-12,14,18,20H,13,15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine?
(E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine has a molecular weight of 379.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-methyl-4,4-diphenylcyclohex-2-en-1-amine is sourced from PubChem (CID 6446307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).