3-(2-methylpropyl)perylene-1,2-dicarboxamide

C26H22N2O2 — CID 154227874

IUPAC3-(2-methylpropyl)perylene-1,2-dicarboxamide
SMILESCC(C)Cc1c(C(N)=O)c(C(N)=O)c2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H22N2O2/c1-13(2)12-19-17-10-5-9-16-15-8-3-6-14-7-4-11-18(20(14)15)22(21(16)17)24(26(28)30)23(19)25(27)29/h3-11,13H,12H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKeyAXQMNRCBUCMOKU-UHFFFAOYSA-N
MW394.47 g/mol
LogP5.13
Rot. Bonds4

About 3-(2-methylpropyl)perylene-1,2-dicarboxamide

3-(2-methylpropyl)perylene-1,2-dicarboxamide (PubChem CID 154227874) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(2-methylpropyl)perylene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-(2-methylpropyl)perylene-1,2-dicarboxamide
PubChem CID154227874
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Name3-(2-methylpropyl)perylene-1,2-dicarboxamide
SMILESCC(C)Cc1c(C(N)=O)c(C(N)=O)c2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H22N2O2/c1-13(2)12-19-17-10-5-9-16-15-8-3-6-14-7-4-11-18(20(14)15)22(21(16)17)24(26(28)30)23(19)25(27)29/h3-11,13H,12H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKeyAXQMNRCBUCMOKU-UHFFFAOYSA-N
XLogP5.13
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(2-methylpropyl)perylene-1,2-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbamic acid;perylene
CID 22363514
1,2-bis[2,6-di(propan-2-yl)phenyl]perylene-3-carboxamide;formamide
CID 87754027
CID 175900805
CID 175900805
5-amino-1,2-dicarbamoylperylene-3,4-dicarboxylic acid
CID 154265752
acetic acid;perylene
CID 175230474
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
1-methyl-3-(2-methylpropyl)indole-2-carboxamide
CID 173435951
perylene-1,2-dicarboxylate
CID 22639636
butane;perylene
CID 159762170
ethane-1,2-diol;perylene
CID 87614452
methyl 4-(1,2-dicyanoperylen-3-yl)butanoate
CID 155195571
1-(hydrazinecarbonyl)perylene-2-carboxylic acid
CID 87405110

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)perylene-1,2-dicarboxamide?
The IUPAC name of 3-(2-methylpropyl)perylene-1,2-dicarboxamide (CID 154227874) is 3-(2-methylpropyl)perylene-1,2-dicarboxamide.
What is the SMILES notation for 3-(2-methylpropyl)perylene-1,2-dicarboxamide?
The canonical SMILES for 3-(2-methylpropyl)perylene-1,2-dicarboxamide is CC(C)Cc1c(C(N)=O)c(C(N)=O)c2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-(2-methylpropyl)perylene-1,2-dicarboxamide?
The InChIKey is AXQMNRCBUCMOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-13(2)12-19-17-10-5-9-16-15-8-3-6-14-7-4-11-18(20(14)15)22(21(16)17)24(26(28)30)23(19)25(27)29/h3-11,13H,12H2,1-2H3,(H2,27,29)(H2,28,30).
What are the key properties of 3-(2-methylpropyl)perylene-1,2-dicarboxamide?
3-(2-methylpropyl)perylene-1,2-dicarboxamide has a molecular weight of 394.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)perylene-1,2-dicarboxamide is sourced from PubChem (CID 154227874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).