2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide

C19H17ClN4O2 — CID 164822564

IUPAC2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide
SMILES[C-]#[N+]NC(=O)Cn1c2cc(C)ccc2c(=O)c2ccc(Cl)c(N(C)C)c21
InChIInChI=1S/C19H17ClN4O2/c1-11-5-6-12-15(9-11)24(10-16(25)22-21-2)17-13(19(12)26)7-8-14(20)18(17)23(3)4/h5-9H,10H2,1,3-4H3,(H,22,25)
InChIKeyHIPNJTJXVOFVAD-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.13
Rot. Bonds3

About 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide

2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide (PubChem CID 164822564) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide.

Molecular Properties

Compound Name2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide
PubChem CID164822564
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide
SMILES[C-]#[N+]NC(=O)Cn1c2cc(C)ccc2c(=O)c2ccc(Cl)c(N(C)C)c21
InChIInChI=1S/C19H17ClN4O2/c1-11-5-6-12-15(9-11)24(10-16(25)22-21-2)17-13(19(12)26)7-8-14(20)18(17)23(3)4/h5-9H,10H2,1,3-4H3,(H,22,25)
InChIKeyHIPNJTJXVOFVAD-UHFFFAOYSA-N
XLogP3.13
TPSA58.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
2-[4-(dimethylamino)-3,6-dimethyl-9-oxoacridin-10-yl]acetic acid
CID 138657985
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetate
CID 164822559
2-[3-chloro-4-(dimethylamino)-9-oxo-6-prop-1-en-2-ylacridin-10-yl]acetic acid
CID 155297661
ethyl 2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyridin-2-ylacridin-10-yl]acetate
CID 155297735
2-[3-chloro-4-(dimethylamino)-9-oxo-6-pyrazin-2-ylacridin-10-yl]acetic acid
CID 155297629
2-(3-chloro-4-methoxy-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(3-chloro-4-methoxy-6-methyl-9-oxoacridin-10-yl)-N-methoxyacetamide;O-methylhydroxylamine;hydrochloride
CID 159639466
2-[3-chloro-6-(furan-2-yl)-4-[hydroxy(methyl)amino]-9-oxoacridin-10-yl]-N-methylacetamide
CID 155297586
2-(3-chloro-4-ethyl-6-methyl-9-oxoacridin-10-yl)acetic acid;2-(5-ethyl-3-methyl-9-oxoacridin-10-yl)acetic acid
CID 164986153
ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910
2-[3-chloro-4-(cyclopropylmethoxy)-6-methyl-9-oxoacridin-10-yl]acetic acid
CID 138658249
2-(5,6-dichloro-2,3-dimethyl-9-oxoacridin-10-yl)acetic acid
CID 138658409

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide?
The IUPAC name of 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide (CID 164822564) is 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide.
What is the SMILES notation for 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide?
The canonical SMILES for 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide is [C-]#[N+]NC(=O)Cn1c2cc(C)ccc2c(=O)c2ccc(Cl)c(N(C)C)c21.
What is the InChIKey of 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide?
The InChIKey is HIPNJTJXVOFVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-11-5-6-12-15(9-11)24(10-16(25)22-21-2)17-13(19(12)26)7-8-14(20)18(17)23(3)4/h5-9H,10H2,1,3-4H3,(H,22,25).
What are the key properties of 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide?
2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide has a molecular weight of 368.82 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(dimethylamino)-6-methyl-9-oxoacridin-10-yl]-N-isocyanoacetamide is sourced from PubChem (CID 164822564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).