4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide

C22H19N3O2 — CID 159271261

IUPAC4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide
SMILES[C-]#[N+]C(=O)Nc1ccc(C(=O)Nc2cc(C)cc3cc(C)cc(C)c23)cc1
InChIInChI=1S/C22H19N3O2/c1-13-9-15(3)20-17(10-13)11-14(2)12-19(20)25-21(26)16-5-7-18(8-6-16)24-22(27)23-4/h5-12H,1-3H3,(H,24,27)(H,25,26)
InChIKeyKXTBXBSXHYIOKE-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.47
Rot. Bonds3

About 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide

4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide (PubChem CID 159271261) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide.

Molecular Properties

Compound Name4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide
PubChem CID159271261
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide
SMILES[C-]#[N+]C(=O)Nc1ccc(C(=O)Nc2cc(C)cc3cc(C)cc(C)c23)cc1
InChIInChI=1S/C22H19N3O2/c1-13-9-15(3)20-17(10-13)11-14(2)12-19(20)25-21(26)16-5-7-18(8-6-16)24-22(27)23-4/h5-12H,1-3H3,(H,24,27)(H,25,26)
InChIKeyKXTBXBSXHYIOKE-UHFFFAOYSA-N
XLogP5.47
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-N-(2,4-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049592
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049661
4-(carbamoylamino)-N-(3,5-dimethylphenyl)benzamide
CID 26016677
4-(ethylamino)-N-(2,4,6-trimethylphenyl)benzamide
CID 62186255
N-(2,5-dimethylphenyl)-4-(propanoylamino)benzamide
CID 17257324
N-(4-methoxyphenyl)-4-(2,4,6-trimethylbenzoyl)benzamide
CID 1068398
N-[7-[(2,4-dimethylphenyl)diazenyl]-8-hydroxy-3,6-dimethylnaphthalen-1-yl]benzamide
CID 135698143
1-N-(4-cyanophenyl)-4-N-(2,4-dimethylphenyl)benzene-1,4-dicarboxamide
CID 109049608
N-(3,5-dimethylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 51179788
N-(2,5-dimethylphenyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309132
3-methyl-N-[4-[(2-methylphenyl)carbamoyl]phenyl]benzamide
CID 23857052

Frequently Asked Questions

What is the IUPAC name of 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide?
The IUPAC name of 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide (CID 159271261) is 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide.
What is the SMILES notation for 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide?
The canonical SMILES for 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide is [C-]#[N+]C(=O)Nc1ccc(C(=O)Nc2cc(C)cc3cc(C)cc(C)c23)cc1.
What is the InChIKey of 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide?
The InChIKey is KXTBXBSXHYIOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-13-9-15(3)20-17(10-13)11-14(2)12-19(20)25-21(26)16-5-7-18(8-6-16)24-22(27)23-4/h5-12H,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide?
4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide has a molecular weight of 357.41 g/mol, XLogP of 5.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbonisocyanidoylamino)-N-(3,6,8-trimethylnaphthalen-1-yl)benzamide is sourced from PubChem (CID 159271261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).