ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate

C32H55N3O2 — CID 144546644

About ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate

ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate (PubChem CID 144546644) has the molecular formula C32H55N3O2 and a molecular weight of 513.81 g/mol. Its IUPAC name is ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate.

Molecular Properties

• Compound Name: ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate
• PubChem CID: 144546644
• Molecular Formula: C32H55N3O2
• Molecular Weight: 513.81 g/mol
• Exact Mass: 513.43
• IUPAC Name: ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate
• SMILES: C=C(C)N1c2ccc(-c3ccc(CNCC)cc3)cc2CC[C@@H]1C.CC.CC.CC.CC(C)OC(N)=O
• InChI: InChI=1S/C22H28N2.C4H9NO2.3C2H6/c1-5-23-15-18-7-10-19(11-8-18)20-12-13-22-21(14-20)9-6-17(4)24(22)16(2)3;1-3(2)7-4(5)6;3*1-2/h7-8,10-14,17,23H,2,5-6,9,15H2,1,3-4H3;3H,1-2H3,(H2,5,6);3*1-2H3/t17-;;;;/m0..../s1
• InChIKey: JVQSSFLUJHRDQP-UYVPJCOTSA-N
• XLogP: 8.71
• TPSA: 67.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.81
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate?

The IUPAC name of ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate (CID 144546644) is ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate.

What is the SMILES notation for ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate?

The canonical SMILES for ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate is C=C(C)N1c2ccc(-c3ccc(CNCC)cc3)cc2CC[C@@H]1C.CC.CC.CC.CC(C)OC(N)=O.

What is the InChIKey of ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate?

The InChIKey is JVQSSFLUJHRDQP-UYVPJCOTSA-N. The full InChI is InChI=1S/C22H28N2.C4H9NO2.3C2H6/c1-5-23-15-18-7-10-19(11-8-18)20-12-13-22-21(14-20)9-6-17(4)24(22)16(2)3;1-3(2)7-4(5)6;3*1-2/h7-8,10-14,17,23H,2,5-6,9,15H2,1,3-4H3;3H,1-2H3,(H2,5,6);3*1-2H3/t17-;;;;/m0..../s1.

What are the key properties of ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate?

ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate has a molecular weight of 513.81 g/mol, XLogP of 8.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-[[4-[(2S)-2-methyl-1-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-6-yl]phenyl]methyl]ethanamine;propan-2-yl carbamate is sourced from PubChem (CID 144546644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).