N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide

C23H25N3O3 — CID 91188050

IUPACN-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C[C@H]1N
InChIInChI=1S/C23H25N3O3/c1-2-20(27)26-18-11-10-13(12-17(18)24)25-19-9-5-8-16-21(19)23(29)15-7-4-3-6-14(15)22(16)28/h3-9,13,17-18,25H,2,10-12,24H2,1H3,(H,26,27)/t13?,17-,18?/m1/s1
InChIKeyWXIFGNYFGXYQLX-LKGZKJKYSA-N
MW391.47 g/mol
LogP2.65
Rot. Bonds4

About N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide

N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide (PubChem CID 91188050) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide
PubChem CID91188050
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC NameN-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C[C@H]1N
InChIInChI=1S/C23H25N3O3/c1-2-20(27)26-18-11-10-13(12-17(18)24)25-19-9-5-8-16-21(19)23(29)15-7-4-3-6-14(15)22(16)28/h3-9,13,17-18,25H,2,10-12,24H2,1H3,(H,26,27)/t13?,17-,18?/m1/s1
InChIKeyWXIFGNYFGXYQLX-LKGZKJKYSA-N
XLogP2.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.65
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'}

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Related Compounds

(2R)-2-amino-N-[4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]-3-phenylpropanamide
CID 11757964
1-[(5-hydroxy-2-methoxyoxan-4-yl)amino]anthracene-9,10-dione
CID 145026861
N-[4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]cyclohexyl]acetamide
CID 154286622
1-cyclohexyl-3-(9,10-dioxoanthracen-1-yl)urea
CID 5011815
N-(9,10-dioxoanthracen-1-yl)-2-(dipropylamino)acetamide
CID 34599401
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
2-bromo-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 24884684
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969722
N-(9,10-dioxoanthracen-1-yl)decanamide
CID 4282760
N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide
CID 4034251
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556751
methyl N-(9,10-dioxoanthracen-1-yl)carbamate
CID 4161864

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide?
The IUPAC name of N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide (CID 91188050) is N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide.
What is the SMILES notation for N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide?
The canonical SMILES for N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide is CCC(=O)NC1CCC(Nc2cccc3c2C(=O)c2ccccc2C3=O)C[C@H]1N.
What is the InChIKey of N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide?
The InChIKey is WXIFGNYFGXYQLX-LKGZKJKYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-2-20(27)26-18-11-10-13(12-17(18)24)25-19-9-5-8-16-21(19)23(29)15-7-4-3-6-14(15)22(16)28/h3-9,13,17-18,25H,2,10-12,24H2,1H3,(H,26,27)/t13?,17-,18?/m1/s1.
What are the key properties of N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide?
N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide has a molecular weight of 391.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-4-[(9,10-dioxoanthracen-1-yl)amino]cyclohexyl]propanamide is sourced from PubChem (CID 91188050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).