but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole

C17H21N3O4 — CID 67122882

IUPACbut-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
SMILESCC1c2ccccc2CN1CC1=NCCN1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)
InChIKeyDDIQGSUEJOOQQQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.28
Rot. Bonds4

About but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole

but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole (PubChem CID 67122882) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
PubChem CID67122882
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namebut-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole
SMILESCC1c2ccccc2CN1CC1=NCCN1.O=C(O)C=CC(=O)O
InChIInChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8)
InChIKeyDDIQGSUEJOOQQQ-UHFFFAOYSA-N
XLogP1.28
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

BRL-44408 maleate
CID 10382026
(E)-but-2-enedioic acid;N,N-dimethyl-1-(2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepin-3-yl)methanamine
CID 56669455
(E)-but-2-enedioic acid;3,5-dihydro-2H-imidazo[2,1-a]isoindole
CID 90654227
(E)-but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole
CID 19861174
(E)-but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole
CID 23292327
(E)-but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 69058086
but-2-enedioic acid;(3S)-N-[(2,3-dimethylphenyl)methyl]-N-propan-2-ylpyrrolidin-3-amine
CID 69058089
(E)-but-2-enedioic acid;(3S)-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062393
but-2-enedioic acid;(3S)-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidin-3-amine
CID 69062395
but-2-enedioic acid;5-(1H-inden-2-ylmethyl)-4,5-dihydro-1H-imidazole
CID 70274452
but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-2,3-dihydroindole
CID 70356455
bis((Z)-but-2-enedioic acid);2-(2-piperazin-1-ylethyl)-1,3-dihydroisoindole
CID 164036190

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
The IUPAC name of but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole (CID 67122882) is but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole.
What is the SMILES notation for but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
The canonical SMILES for but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole is CC1c2ccccc2CN1CC1=NCCN1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
The InChIKey is DDIQGSUEJOOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.C4H4O4/c1-10-12-5-3-2-4-11(12)8-16(10)9-13-14-6-7-15-13;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3,(H,14,15);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole?
but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole has a molecular weight of 331.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1-methyl-1,3-dihydroisoindole is sourced from PubChem (CID 67122882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).