(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine

C23H27N3O4 — CID 56669455

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine
SMILESCN(C)CC1=NC(c2ccccc2)c2ccccc2CN1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23N3.C4H4O4/c1-21(2)14-18-20-19(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-22(18)3;5-3(6)1-2-4(7)8/h4-12,19H,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCYYSYUFJYLYPLA-WLHGVMLRSA-N
MW409.49 g/mol
LogP2.89
Rot. Bonds5

About (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine

(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine (PubChem CID 56669455) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine
PubChem CID56669455
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine
SMILESCN(C)CC1=NC(c2ccccc2)c2ccccc2CN1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23N3.C4H4O4/c1-21(2)14-18-20-19(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-22(18)3;5-3(6)1-2-4(7)8/h4-12,19H,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCYYSYUFJYLYPLA-WLHGVMLRSA-N
XLogP2.89
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine (CID 56669455) is (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine is CN(C)CC1=NC(c2ccccc2)c2ccccc2CN1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine?
The InChIKey is CYYSYUFJYLYPLA-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23N3.C4H4O4/c1-21(2)14-18-20-19(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-22(18)3;5-3(6)1-2-4(7)8/h4-12,19H,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine?
(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine has a molecular weight of 409.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine is sourced from PubChem (CID 56669455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).