N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine

C27H37N3OS — CID 54584336

IUPACN-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine
SMILESCCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1csc2ccccc12
InChIInChI=1S/C27H37N3OS/c1-3-14-29(21-23-22-32-27-13-7-4-10-24(23)27)16-9-8-15-28-17-19-30(20-18-28)25-11-5-6-12-26(25)31-2/h4-7,10-13,22H,3,8-9,14-21H2,1-2H3
InChIKeyVHLUWRVNDLKEND-UHFFFAOYSA-N
MW451.68 g/mol
LogP5.72
Rot. Bonds11

About N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine

N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine (PubChem CID 54584336) has the molecular formula C27H37N3OS and a molecular weight of 451.68 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine
PubChem CID54584336
Molecular FormulaC27H37N3OS
Molecular Weight451.68 g/mol
Exact Mass451.27
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine
SMILESCCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1csc2ccccc12
InChIInChI=1S/C27H37N3OS/c1-3-14-29(21-23-22-32-27-13-7-4-10-24(23)27)16-9-8-15-28-17-19-30(20-18-28)25-11-5-6-12-26(25)31-2/h4-7,10-13,22H,3,8-9,14-21H2,1-2H3
InChIKeyVHLUWRVNDLKEND-UHFFFAOYSA-N
XLogP5.72
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine (CID 54584336) is N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine is CCCN(CCCCN1CCN(c2ccccc2OC)CC1)Cc1csc2ccccc12.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine?
The InChIKey is VHLUWRVNDLKEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS/c1-3-14-29(21-23-22-32-27-13-7-4-10-24(23)27)16-9-8-15-28-17-19-30(20-18-28)25-11-5-6-12-26(25)31-2/h4-7,10-13,22H,3,8-9,14-21H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine has a molecular weight of 451.68 g/mol, XLogP of 5.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 54584336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).