methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine

C36H40Cl2N6O5 — CID 167691991

IUPACmethyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine
SMILESCOC(=O)c1ccc(C=O)c(Cl)c1.COC(=O)c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C18H20ClN3O2.C9H7ClO3.C9H13N3/c1-24-18(23)14-2-3-15(17(19)12-14)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-3-10-4-2-9(1)12-7-5-11-6-8-12/h2-7,12H,8-11,13H2,1H3;2-5H,1H3;1-4,11H,5-8H2
InChIKeyXBXZWHJVCQQFLJ-UHFFFAOYSA-N
MW707.66 g/mol
LogP5.27
Rot. Bonds7

About methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine

methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine (PubChem CID 167691991) has the molecular formula C36H40Cl2N6O5 and a molecular weight of 707.66 g/mol. Its IUPAC name is methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine.

Molecular Properties

Compound Namemethyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine
PubChem CID167691991
Molecular FormulaC36H40Cl2N6O5
Molecular Weight707.66 g/mol
Exact Mass706.24
IUPAC Namemethyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine
SMILESCOC(=O)c1ccc(C=O)c(Cl)c1.COC(=O)c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C18H20ClN3O2.C9H7ClO3.C9H13N3/c1-24-18(23)14-2-3-15(17(19)12-14)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-3-10-4-2-9(1)12-7-5-11-6-8-12/h2-7,12H,8-11,13H2,1H3;2-5H,1H3;1-4,11H,5-8H2
InChIKeyXBXZWHJVCQQFLJ-UHFFFAOYSA-N
XLogP5.27
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
CID 156094943
Methyl 4-formylbenzoate;methyl 4-[(pyridin-3-ylamino)methyl]benzoate;pyridin-3-amine
CID 157601614
3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
CID 159575836
3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
CID 159634586
methyl 4-[[[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-pyridin-3-ylamino]methyl]benzoate;methyl 4-[[pyridin-3-yl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]sulfonylamino]methyl]benzoate;hydrochloride
CID 160805703
Lithium;3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate
CID 167630171

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine?
The IUPAC name of methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine (CID 167691991) is methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine.
What is the SMILES notation for methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine?
The canonical SMILES for methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine is COC(=O)c1ccc(C=O)c(Cl)c1.COC(=O)c1ccc(CN2CCN(c3ccncc3)CC2)c(Cl)c1.c1cc(N2CCNCC2)ccn1.
What is the InChIKey of methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine?
The InChIKey is XBXZWHJVCQQFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.C9H7ClO3.C9H13N3/c1-24-18(23)14-2-3-15(17(19)12-14)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16;1-13-9(12)6-2-3-7(5-11)8(10)4-6;1-3-10-4-2-9(1)12-7-5-11-6-8-12/h2-7,12H,8-11,13H2,1H3;2-5H,1H3;1-4,11H,5-8H2.
What are the key properties of methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine?
methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine has a molecular weight of 707.66 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine is sourced from PubChem (CID 167691991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).