propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C30H36Cl2N4O2 — CID 67322917

IUPACpropan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C30H36Cl2N4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3
InChIKeyUTMNVZHLXYBTRN-UHFFFAOYSA-N
MW555.55 g/mol
LogP6.30
Rot. Bonds10

About propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67322917) has the molecular formula C30H36Cl2N4O2 and a molecular weight of 555.55 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67322917
Molecular FormulaC30H36Cl2N4O2
Molecular Weight555.55 g/mol
Exact Mass554.22
IUPAC Namepropan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C30H36Cl2N4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3
InChIKeyUTMNVZHLXYBTRN-UHFFFAOYSA-N
XLogP6.30
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

FG 5893
CID 127728
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329
Ethyl 5-chloro-6-[4-({[1-(3-isopropenylphenyl)-1methylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24750561
Ethyl 6-{4-[(benzoylamino)carbonothioyl]piperazin-1-yl}-5-chloronicotinate
CID 24751017
Ethyl 5-chloro-6-(4-{[(3,4-dichlorobenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751576
Ethyl 5-chloro-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751577
Ethyl 5-chloro-6-(4-{[(4-methylbenzyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751710
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751851
ethyl 5-chloro-6-[4-({[(1S)-1-phenylethyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 24751996
Ethyl 5-chloro-6-(4-{[(4-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751998

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67322917) is propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CCN(Cc1ccc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cc1)Cc1c(Cl)cccc1Cl.
What is the InChIKey of propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is UTMNVZHLXYBTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O2/c1-4-34(21-26-27(31)8-5-9-28(26)32)19-23-10-12-24(13-11-23)20-35-15-17-36(18-16-35)29-25(7-6-14-33-29)30(37)38-22(2)3/h5-14,22H,4,15-21H2,1-3H3.
What are the key properties of propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 555.55 g/mol, XLogP of 6.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[4-[[(2,6-dichlorophenyl)methyl-ethylamino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67322917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).