bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C32H40N2O8 — CID 67896208

IUPACbis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCc1cccc(CN2CCC(CC3Cc4ccccc4CCN3)CC2)c1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H32N2.2C4H4O4/c1-19-5-4-6-21(15-19)18-26-13-10-20(11-14-26)16-24-17-23-8-3-2-7-22(23)9-12-25-24;2*5-3(6)1-2-4(7)8/h2-8,15,20,24-25H,9-14,16-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyZKYZCUYMDUTWIY-LVEZLNDCSA-N
MW580.68 g/mol
LogP3.78
Rot. Bonds8

About bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 67896208) has the molecular formula C32H40N2O8 and a molecular weight of 580.68 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID67896208
Molecular FormulaC32H40N2O8
Molecular Weight580.68 g/mol
Exact Mass580.28
IUPAC Namebis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCc1cccc(CN2CCC(CC3Cc4ccccc4CCN3)CC2)c1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H32N2.2C4H4O4/c1-19-5-4-6-21(15-19)18-26-13-10-20(11-14-26)16-24-17-23-8-3-2-7-22(23)9-12-25-24;2*5-3(6)1-2-4(7)8/h2-8,15,20,24-25H,9-14,16-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyZKYZCUYMDUTWIY-LVEZLNDCSA-N
XLogP3.78
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 53.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 67821615
bis((E)-but-2-enedioic acid);5,8-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 14577419
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
1-benzyl-4-(pyrrolidin-2-ylmethyl)piperidine
CID 82665559
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetohydrazide
CID 17221703
N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
CID 17369343
2-methyl-3-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]propanamide
CID 83980883
(E)-but-2-enedioic acid;[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 23039552
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 67896208) is bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is Cc1cccc(CN2CCC(CC3Cc4ccccc4CCN3)CC2)c1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is ZKYZCUYMDUTWIY-LVEZLNDCSA-N. The full InChI is InChI=1S/C24H32N2.2C4H4O4/c1-19-5-4-6-21(15-19)18-26-13-10-20(11-14-26)16-24-17-23-8-3-2-7-22(23)9-12-25-24;2*5-3(6)1-2-4(7)8/h2-8,15,20,24-25H,9-14,16-18H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 580.68 g/mol, XLogP of 3.78, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);4-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 67896208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).