methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate

C22H25NO3 — CID 158483188

IUPACmethyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
SMILESCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCCN3)cc1
InChIInChI=1S/C22H25NO3/c1-3-13-26-20-9-6-16(7-10-20)17-8-11-21-19(14-17)15-18(22(24)25-2)5-4-12-23-21/h6-11,14-15,23H,3-5,12-13H2,1-2H3
InChIKeyYTOIHQNNWOMQRP-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.90
Rot. Bonds5

About methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate

methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate (PubChem CID 158483188) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
PubChem CID158483188
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namemethyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
SMILESCCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCCN3)cc1
InChIInChI=1S/C22H25NO3/c1-3-13-26-20-9-6-16(7-10-20)17-8-11-21-19(14-17)15-18(22(24)25-2)5-4-12-23-21/h6-11,14-15,23H,3-5,12-13H2,1-2H3
InChIKeyYTOIHQNNWOMQRP-UHFFFAOYSA-N
XLogP4.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol
CID 155204956
5-(4-propoxyphenyl)-2,3-dihydro-1H-indole
CID 62800943
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide
CID 68649961
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
CID 22329149
methyl 7-[4-(2-butoxyethoxy)phenyl]-1-(3-methoxyphenyl)-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22329110
methyl (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[[(2R)-1,4-dioxan-2-yl]methyl]-3,4-dihydro-2H-1-benzazocine-5-carboxylate
CID 168797443
8-(4-propoxyphenyl)-1,2,3,4-tetrahydroquinoline
CID 81224011

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate?
The IUPAC name of methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate (CID 158483188) is methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate.
What is the SMILES notation for methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate?
The canonical SMILES for methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate is CCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCCN3)cc1.
What is the InChIKey of methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate?
The InChIKey is YTOIHQNNWOMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-3-13-26-20-9-6-16(7-10-20)17-8-11-21-19(14-17)15-18(22(24)25-2)5-4-12-23-21/h6-11,14-15,23H,3-5,12-13H2,1-2H3.
What are the key properties of methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate?
methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate has a molecular weight of 351.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate is sourced from PubChem (CID 158483188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).