N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide

C22H23N3O3 — CID 154286622

IUPACN-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C22H23N3O3/c1-12(26)24-13-6-8-14(9-7-13)25-18-11-10-17(23)19-20(18)22(28)16-5-3-2-4-15(16)21(19)27/h2-5,10-11,13-14,25H,6-9,23H2,1H3,(H,24,26)
InChIKeyAJJFJLKLQCDMMD-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.90
Rot. Bonds3

About N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide

N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide (PubChem CID 154286622) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide
PubChem CID154286622
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C22H23N3O3/c1-12(26)24-13-6-8-14(9-7-13)25-18-11-10-17(23)19-20(18)22(28)16-5-3-2-4-15(16)21(19)27/h2-5,10-11,13-14,25H,6-9,23H2,1H3,(H,24,26)
InChIKeyAJJFJLKLQCDMMD-UHFFFAOYSA-N
XLogP2.90
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide
CID 11757964
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
2-amino-N-(4-amino-9,10-dioxoanthracen-1-yl)acetamide
CID 10402224
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
sodium 1-amino-4-[(4-tert-butylcyclohexyl)amino]-9,10-dioxoanthracene-2-sulfonate
CID 56943839
1-amino-4-(cyclopentylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 46228586
N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide
CID 91188050
sodium N-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]cyclohexyl]ethanimidate
CID 102269309
2-(4-amino-1,3-dioxoisoindol-2-yl)-N-cyclopropylpropanamide
CID 115569478
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
N-(4-acetyl-9,10-dioxoanthracen-1-yl)acetamide
CID 165362960
1-amino-4-[[4-(2-hydroxyethylamino)cyclohexyl]amino]-9,10-dioxoanthracene-2-sulfonic acid
CID 57026545

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide (CID 154286622) is N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide?
The InChIKey is AJJFJLKLQCDMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-12(26)24-13-6-8-14(9-7-13)25-18-11-10-17(23)19-20(18)22(28)16-5-3-2-4-15(16)21(19)27/h2-5,10-11,13-14,25H,6-9,23H2,1H3,(H,24,26).
What are the key properties of N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide?
N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide has a molecular weight of 377.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide is sourced from PubChem (CID 154286622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).