N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

C23H30Cl2N4O2 — CID 22177875

About N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride

N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (PubChem CID 22177875) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
• PubChem CID: 22177875
• Molecular Formula: C23H30Cl2N4O2
• Molecular Weight: 465.43 g/mol
• Exact Mass: 464.17
• IUPAC Name: N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride
• SMILES: CCCCN(CCC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)COC2.Cl
• InChI: InChI=1S/C23H29ClN4O2.ClH/c1-5-7-11-27(10-6-2)23-18-13-30-14-20(18)25-22-21(15(3)26-28(22)23)17-9-8-16(29-4)12-19(17)24;/h8-9,12H,5-7,10-11,13-14H2,1-4H3;1H
• InChIKey: KHZHKKPATNFSMX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 51.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

The IUPAC name of N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride (CID 22177875) is N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride.

What is the SMILES notation for N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

The canonical SMILES for N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is CCCCN(CCC)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)COC2.Cl.

What is the InChIKey of N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

The InChIKey is KHZHKKPATNFSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2.ClH/c1-5-7-11-27(10-6-2)23-18-13-30-14-20(18)25-22-21(15(3)26-28(22)23)17-9-8-16(29-4)12-19(17)24;/h8-9,12H,5-7,10-11,13-14H2,1-4H3;1H.

What are the key properties of N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride?

N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride has a molecular weight of 465.43 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-5-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine;hydrochloride is sourced from PubChem (CID 22177875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).