3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide

C27H37N3O4 — CID 10695574

IUPAC3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCN2CCN(C3CCCCc4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C27H37N3O4/c1-32-24-18-21(19-25(33-2)26(24)34-3)27(31)28-12-13-29-14-16-30(17-15-29)23-11-7-5-9-20-8-4-6-10-22(20)23/h4,6,8,10,18-19,23H,5,7,9,11-17H2,1-3H3,(H,28,31)
InChIKeyXFVWKPKYHJCOTF-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.53
Rot. Bonds8

About 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide

3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 10695574) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide
PubChem CID10695574
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCN2CCN(C3CCCCc4ccccc43)CC2)cc(OC)c1OC
InChIInChI=1S/C27H37N3O4/c1-32-24-18-21(19-25(33-2)26(24)34-3)27(31)28-12-13-29-14-16-30(17-15-29)23-11-7-5-9-20-8-4-6-10-22(20)23/h4,6,8,10,18-19,23H,5,7,9,11-17H2,1-3H3,(H,28,31)
InChIKeyXFVWKPKYHJCOTF-UHFFFAOYSA-N
XLogP3.53
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide (CID 10695574) is 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide is COc1cc(C(=O)NCCN2CCN(C3CCCCc4ccccc43)CC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide?
The InChIKey is XFVWKPKYHJCOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-32-24-18-21(19-25(33-2)26(24)34-3)27(31)28-12-13-29-14-16-30(17-15-29)23-11-7-5-9-20-8-4-6-10-22(20)23/h4,6,8,10,18-19,23H,5,7,9,11-17H2,1-3H3,(H,28,31).
What are the key properties of 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide?
3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 467.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 10695574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).