2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione

C32H41N3O3 — CID 139906530

IUPAC2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C(=O)N3CCC(CNCCCCNCC4CCCCC4)CC3)ccc21
InChIInChI=1S/C32H41N3O3/c36-30-26-10-4-5-11-27(26)31(37)29-20-25(12-13-28(29)30)32(38)35-18-14-24(15-19-35)22-34-17-7-6-16-33-21-23-8-2-1-3-9-23/h4-5,10-13,20,23-24,33-34H,1-3,6-9,14-19,21-22H2
InChIKeyVBYKSAKGMDMDFN-UHFFFAOYSA-N
MW515.70 g/mol
LogP4.85
Rot. Bonds10

About 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione

2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione (PubChem CID 139906530) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione
PubChem CID139906530
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(C(=O)N3CCC(CNCCCCNCC4CCCCC4)CC3)ccc21
InChIInChI=1S/C32H41N3O3/c36-30-26-10-4-5-11-27(26)31(37)29-20-25(12-13-28(29)30)32(38)35-18-14-24(15-19-35)22-34-17-7-6-16-33-21-23-8-2-1-3-9-23/h4-5,10-13,20,23-24,33-34H,1-3,6-9,14-19,21-22H2
InChIKeyVBYKSAKGMDMDFN-UHFFFAOYSA-N
XLogP4.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione with MolForge

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Related Compounds

2-(4-hydroxypiperidine-1-carbonyl)fluoren-9-one
CID 110883962
N-(3-methoxypropyl)-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 55953433
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
N-[2-(dimethylamino)ethyl]-1-(9-oxofluorene-2-carbonyl)piperidine-4-carboxamide
CID 86945861
1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone
CID 139906689
1-(9,10-dioxoanthracene-2-carbonyl)-N,N-dimethylpiperidine-4-sulfonamide
CID 175949360
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072
2-(3-phenylpyrrolidine-1-carbonyl)anthracene-9,10-dione
CID 16764902
1-(9,10-dioxoanthracene-2-carbonyl)-N,N-diethylpiperidine-4-carboxamide
CID 16764901
2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anthracene-9,10-dione
CID 169240438
2-[4-(furan-3-carbonyl)piperazine-1-carbonyl]fluoren-9-one
CID 32534624
2-(2-cyclopentylpyrrolidine-1-carbonyl)fluoren-9-one
CID 55906672

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione?
The IUPAC name of 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione (CID 139906530) is 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione?
The canonical SMILES for 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(C(=O)N3CCC(CNCCCCNCC4CCCCC4)CC3)ccc21.
What is the InChIKey of 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione?
The InChIKey is VBYKSAKGMDMDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O3/c36-30-26-10-4-5-11-27(26)31(37)29-20-25(12-13-28(29)30)32(38)35-18-14-24(15-19-35)22-34-17-7-6-16-33-21-23-8-2-1-3-9-23/h4-5,10-13,20,23-24,33-34H,1-3,6-9,14-19,21-22H2.
What are the key properties of 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione?
2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione has a molecular weight of 515.70 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione is sourced from PubChem (CID 139906530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).