CID 21123047

C23H27ClN3O2 — CID 21123047

IUPAC—
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1
InChIInChI=1S/C23H27ClN3O2/c1-22(2)12-15(13-23(3,4)27(22)28)25-21-17-8-6-14(24)10-20(17)26-19-9-7-16(29-5)11-18(19)21/h6-11,15H,12-13H2,1-5H3,(H,25,26)
InChIKeyYVCUSWLQOOYIIF-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.83
Rot. Bonds3

About CID 21123047

CID 21123047 (PubChem CID 21123047) has the molecular formula C23H27ClN3O2 and a molecular weight of 412.94 g/mol.

Molecular Properties

Compound NameCID 21123047
PubChem CID21123047
Molecular FormulaC23H27ClN3O2
Molecular Weight412.94 g/mol
Exact Mass412.18
IUPAC Name—
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1
InChIInChI=1S/C23H27ClN3O2/c1-22(2)12-15(13-23(3,4)27(22)28)25-21-17-8-6-14(24)10-20(17)26-19-9-7-16(29-5)11-18(19)21/h6-11,15H,12-13H2,1-5H3,(H,25,26)
InChIKeyYVCUSWLQOOYIIF-UHFFFAOYSA-N
XLogP5.83
TPSA57.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
CID 56666124
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
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6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-ethylphenol
CID 155402944
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
2-amino-N'-(6-chloro-2-methoxyacridin-9-yl)propanehydrazide
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2-methoxy-N-(1-methylpiperidin-4-yl)acridin-9-amine
CID 149391308
N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
CID 11513031
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
CID 127037354

Frequently Asked Questions

What is the IUPAC name of CID 21123047?
The IUPAC name of CID 21123047 (CID 21123047) is not available.
What is the SMILES notation for CID 21123047?
The canonical SMILES for CID 21123047 is COc1ccc2nc3cc(Cl)ccc3c(NC3CC(C)(C)N([O])C(C)(C)C3)c2c1.
What is the InChIKey of CID 21123047?
The InChIKey is YVCUSWLQOOYIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN3O2/c1-22(2)12-15(13-23(3,4)27(22)28)25-21-17-8-6-14(24)10-20(17)26-19-9-7-16(29-5)11-18(19)21/h6-11,15H,12-13H2,1-5H3,(H,25,26).
What are the key properties of CID 21123047?
CID 21123047 has a molecular weight of 412.94 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21123047 is sourced from PubChem (CID 21123047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).