N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine

C29H36ClFN4 — CID 90121977

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(C)C)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H36ClFN4/c1-4-33(21-26-27(30)8-5-9-28(26)31)19-23-10-12-24(13-11-23)20-34-15-17-35(18-16-34)29-25(22(2)3)7-6-14-32-29/h5-14,22H,4,15-21H2,1-3H3
InChIKeyAIZONGXMTPPZCQ-UHFFFAOYSA-N
MW495.09 g/mol
LogP6.34
Rot. Bonds9

About N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine

N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine (PubChem CID 90121977) has the molecular formula C29H36ClFN4 and a molecular weight of 495.09 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine
PubChem CID90121977
Molecular FormulaC29H36ClFN4
Molecular Weight495.09 g/mol
Exact Mass494.26
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(C)C)CC2)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H36ClFN4/c1-4-33(21-26-27(30)8-5-9-28(26)31)19-23-10-12-24(13-11-23)20-34-15-17-35(18-16-34)29-25(22(2)3)7-6-14-32-29/h5-14,22H,4,15-21H2,1-3H3
InChIKeyAIZONGXMTPPZCQ-UHFFFAOYSA-N
XLogP6.34
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.09
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;trihydrochloride
CID 173499829
[2-[4-[[4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-3-pyridinyl] 2-methylpropanoate
CID 174676277
propan-2-yl 2-[4-[[4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67324010
propan-2-yl 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322084
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-propan-2-ylpyrimidin-4-yl)methyl]ethanamine
CID 77097645
2-[4-[[4-[[(2-chloro-6-fluorophenyl)methylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123577258
2-[4-[[6-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]-3-pyridinyl]methyl]piperazin-1-yl]-1-propan-2-yl-2H-pyridine-3-carboxylic acid
CID 71223843
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 77095534
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(1-cyclopropylimidazol-2-yl)methyl]ethanamine
CID 91833064
propan-2-yl 2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate;dihydrochloride
CID 67323087
2-[4-[[4-[[ethyl-[(2-propan-2-yloxycarbonylphenyl)methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 123424843
1-methyl-4-(3-propan-2-yl-2-pyridinyl)piperazine
CID 130211179

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine (CID 90121977) is N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine is CCN(Cc1ccc(CN2CCN(c3ncccc3C(C)C)CC2)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine?
The InChIKey is AIZONGXMTPPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN4/c1-4-33(21-26-27(30)8-5-9-28(26)31)19-23-10-12-24(13-11-23)20-34-15-17-35(18-16-34)29-25(22(2)3)7-6-14-32-29/h5-14,22H,4,15-21H2,1-3H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine?
N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine has a molecular weight of 495.09 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 90121977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).