1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium

C19H23ClN3O+ — CID 7536742

IUPAC1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22ClN3O/c20-16-2-1-15(10-21)17(6-16)23-18(24)11-22-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,22H,3-5,7-9,11H2,(H,23,24)/p+1
InChIKeyBJTOBFCPSOANOQ-UHFFFAOYSA-O
MW344.87 g/mol
LogP2.68
Rot. Bonds4

About 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium

1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium (PubChem CID 7536742) has the molecular formula C19H23ClN3O+ and a molecular weight of 344.87 g/mol. Its IUPAC name is 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium
PubChem CID7536742
Molecular FormulaC19H23ClN3O+
Molecular Weight344.87 g/mol
Exact Mass344.15
IUPAC Name1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium
SMILESN#Cc1ccc(Cl)cc1NC(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22ClN3O/c20-16-2-1-15(10-21)17(6-16)23-18(24)11-22-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,22H,3-5,7-9,11H2,(H,23,24)/p+1
InChIKeyBJTOBFCPSOANOQ-UHFFFAOYSA-O
XLogP2.68
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
CID 9032339
N-(5-chloro-2-cyanophenyl)-2-(cyclopropylamino)acetamide
CID 54917775
1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium
CID 9032194
2-(azetidin-3-yl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64616779
N-(5-chloro-2-cyanophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112820040
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
2-(1-aminocyclohexyl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64684415
4-amino-N-(5-chloro-2-cyanophenyl)cyclopent-2-ene-1-carboxamide
CID 79211095
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
CID 2455464
1-adamantyl-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 7666342
N-(5-chloro-2-cyanophenyl)-2-(2-chlorophenyl)acetamide
CID 60628654

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium (CID 7536742) is 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium is N#Cc1ccc(Cl)cc1NC(=O)C[NH2+]C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium?
The InChIKey is BJTOBFCPSOANOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22ClN3O/c20-16-2-1-15(10-21)17(6-16)23-18(24)11-22-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,12-14,22H,3-5,7-9,11H2,(H,23,24)/p+1.
What are the key properties of 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium?
1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium has a molecular weight of 344.87 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 7536742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).