5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione

C27H27N3O3 — CID 163637765

IUPAC5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione
SMILESCOc1cccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2c(N)cccc2C3=O)c1
InChIInChI=1S/C27H27N3O3/c1-33-18-10-5-9-17(15-18)30-22-14-13-21(29-16-7-3-2-4-8-16)24-25(22)27(32)23-19(26(24)31)11-6-12-20(23)28/h5-6,9-16,29-30H,2-4,7-8,28H2,1H3
InChIKeyIBQVCCWWLXSKQZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.54
Rot. Bonds5

About 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione

5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione (PubChem CID 163637765) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione
PubChem CID163637765
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione
SMILESCOc1cccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2c(N)cccc2C3=O)c1
InChIInChI=1S/C27H27N3O3/c1-33-18-10-5-9-17(15-18)30-22-14-13-21(29-16-7-3-2-4-8-16)24-25(22)27(32)23-19(26(24)31)11-6-12-20(23)28/h5-6,9-16,29-30H,2-4,7-8,28H2,1H3
InChIKeyIBQVCCWWLXSKQZ-UHFFFAOYSA-N
XLogP5.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione?
The IUPAC name of 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione (CID 163637765) is 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione.
What is the SMILES notation for 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione?
The canonical SMILES for 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione is COc1cccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2c(N)cccc2C3=O)c1.
What is the InChIKey of 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione?
The InChIKey is IBQVCCWWLXSKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-33-18-10-5-9-17(15-18)30-22-14-13-21(29-16-7-3-2-4-8-16)24-25(22)27(32)23-19(26(24)31)11-6-12-20(23)28/h5-6,9-16,29-30H,2-4,7-8,28H2,1H3.
What are the key properties of 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione?
5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione has a molecular weight of 441.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(cyclohexylamino)-4-(3-methoxyanilino)anthracene-9,10-dione is sourced from PubChem (CID 163637765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).