[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone

C30H43N7O — CID 59666008

IUPAC[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2ccc3nc(CN(CC)C4CCCc5cccnc54)[nH]c3c2)CC1
InChIInChI=1S/C30H43N7O/c1-4-34(5-2)15-16-35-17-19-37(20-18-35)30(38)24-12-13-25-26(21-24)33-28(32-25)22-36(6-3)27-11-7-9-23-10-8-14-31-29(23)27/h8,10,12-14,21,27H,4-7,9,11,15-20,22H2,1-3H3,(H,32,33)
InChIKeyLNVCPHUSCPBGAI-UHFFFAOYSA-N
MW517.72 g/mol
LogP3.96
Rot. Bonds10

About [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone

[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 59666008) has the molecular formula C30H43N7O and a molecular weight of 517.72 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
PubChem CID59666008
Molecular FormulaC30H43N7O
Molecular Weight517.72 g/mol
Exact Mass517.35
IUPAC Name[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2ccc3nc(CN(CC)C4CCCc5cccnc54)[nH]c3c2)CC1
InChIInChI=1S/C30H43N7O/c1-4-34(5-2)15-16-35-17-19-37(20-18-35)30(38)24-12-13-25-26(21-24)33-28(32-25)22-36(6-3)27-11-7-9-23-10-8-14-31-29(23)27/h8,10,12-14,21,27H,4-7,9,11,15-20,22H2,1-3H3,(H,32,33)
InChIKeyLNVCPHUSCPBGAI-UHFFFAOYSA-N
XLogP3.96
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone (CID 59666008) is [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone is CCN(CC)CCN1CCN(C(=O)c2ccc3nc(CN(CC)C4CCCc5cccnc54)[nH]c3c2)CC1.
What is the InChIKey of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is LNVCPHUSCPBGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O/c1-4-34(5-2)15-16-35-17-19-37(20-18-35)30(38)24-12-13-25-26(21-24)33-28(32-25)22-36(6-3)27-11-7-9-23-10-8-14-31-29(23)27/h8,10,12-14,21,27H,4-7,9,11,15-20,22H2,1-3H3,(H,32,33).
What are the key properties of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone?
[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 517.72 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 59666008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).