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

C31H47N7O — CID 143191656

IUPAC[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2ccc3nc(CN(CC)C4CCCC5=C[C@@H](C)CN=C54)[nH]c3c2)CC1
InChIInChI=1S/C31H47N7O/c1-5-35(6-2)13-14-36-15-17-38(18-16-36)31(39)25-11-12-26-27(20-25)34-29(33-26)22-37(7-3)28-10-8-9-24-19-23(4)21-32-30(24)28/h11-12,19-20,23,28H,5-10,13-18,21-22H2,1-4H3,(H,33,34)/t23-,28?/m1/s1
InChIKeyHUFVIDCMYDCCMO-YFIOFSHDSA-N
MW533.77 g/mol
LogP4.05
Rot. Bonds10

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

[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone (PubChem CID 143191656) has the molecular formula C31H47N7O and a molecular weight of 533.77 g/mol. Its IUPAC name is [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone
PubChem CID143191656
Molecular FormulaC31H47N7O
Molecular Weight533.77 g/mol
Exact Mass533.38
IUPAC Name[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone
SMILESCCN(CC)CCN1CCN(C(=O)c2ccc3nc(CN(CC)C4CCCC5=C[C@@H](C)CN=C54)[nH]c3c2)CC1
InChIInChI=1S/C31H47N7O/c1-5-35(6-2)13-14-36-15-17-38(18-16-36)31(39)25-11-12-26-27(20-25)34-29(33-26)22-37(7-3)28-10-8-9-24-19-23(4)21-32-30(24)28/h11-12,19-20,23,28H,5-10,13-18,21-22H2,1-4H3,(H,33,34)/t23-,28?/m1/s1
InChIKeyHUFVIDCMYDCCMO-YFIOFSHDSA-N
XLogP4.05
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone with MolForge

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Related Compounds

[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
methyl 4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazine-1-carboxylate
CID 110803344
(4-benzylpiperazin-1-yl)-(2-ethyl-3H-benzimidazol-5-yl)methanone
CID 110765544
1-[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800078
[4-[(1S,2S)-2-hydroxycyclohexyl]piperazin-1-yl]-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]methanone
CID 74236011
(4-methoxyphenyl)-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 171914202
[3-(4-ethylpiperazine-1-carbonyl)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 109052272
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689
[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70771527
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
[4-(2-ethyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110814520
N,N-diethyl-2-[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]ethanamine;formic acid
CID 172913026

Frequently Asked Questions

What is the IUPAC name of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone?
The IUPAC name of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone (CID 143191656) is [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone.
What is the SMILES notation for [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone?
The canonical SMILES for [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone is CCN(CC)CCN1CCN(C(=O)c2ccc3nc(CN(CC)C4CCCC5=C[C@@H](C)CN=C54)[nH]c3c2)CC1.
What is the InChIKey of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone?
The InChIKey is HUFVIDCMYDCCMO-YFIOFSHDSA-N. The full InChI is InChI=1S/C31H47N7O/c1-5-35(6-2)13-14-36-15-17-38(18-16-36)31(39)25-11-12-26-27(20-25)34-29(33-26)22-37(7-3)28-10-8-9-24-19-23(4)21-32-30(24)28/h11-12,19-20,23,28H,5-10,13-18,21-22H2,1-4H3,(H,33,34)/t23-,28?/m1/s1.
What are the key properties of [4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone?
[4-[2-(diethylamino)ethyl]piperazin-1-yl]-[2-[[ethyl-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone has a molecular weight of 533.77 g/mol, XLogP of 4.05, 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-[(3R)-3-methyl-2,3,5,6,7,8-hexahydroquinolin-8-yl]amino]methyl]-3H-benzimidazol-5-yl]methanone is sourced from PubChem (CID 143191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).