(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine

C22H26N2O4 — CID 67923454

IUPAC(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCc1cc2c(cc1N)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2.C4H4O4/c1-13-10-15-8-9-20(2)12-17(16(15)11-18(13)19)14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,10-11,17H,8-9,12,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1
InChIKeyVHPQEPNKIDCVCG-XLOMBBFOSA-N
MW382.46 g/mol
LogP2.91
Rot. Bonds3

About (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine

(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine (PubChem CID 67923454) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
PubChem CID67923454
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
SMILESCc1cc2c(cc1N)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H22N2.C4H4O4/c1-13-10-15-8-9-20(2)12-17(16(15)11-18(13)19)14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,10-11,17H,8-9,12,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1
InChIKeyVHPQEPNKIDCVCG-XLOMBBFOSA-N
XLogP2.91
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The IUPAC name of (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine (CID 67923454) is (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine is Cc1cc2c(cc1N)[C@@H](c1ccccc1)CN(C)CC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
The InChIKey is VHPQEPNKIDCVCG-XLOMBBFOSA-N. The full InChI is InChI=1S/C18H22N2.C4H4O4/c1-13-10-15-8-9-20(2)12-17(16(15)11-18(13)19)14-6-4-3-5-7-14;5-3(6)1-2-4(7)8/h3-7,10-11,17H,8-9,12,19H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t17-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine?
(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine has a molecular weight of 382.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine is sourced from PubChem (CID 67923454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).