2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

C34H35ClN4O4 — CID 75237827

IUPAC2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cc2ccccc2)CC1
InChIInChI=1S/C34H35ClN4O4/c1-38-17-19-39(20-18-38)34(41)30(24-42-23-26-11-6-3-7-12-26)37-32(40)29-13-8-16-36-33(29)43-31-15-14-28(35)22-27(31)21-25-9-4-2-5-10-25/h2-16,22,30H,17-21,23-24H2,1H3,(H,37,40)
InChIKeyXGUQGCJJNMGROC-UHFFFAOYSA-N
MW599.13 g/mol
LogP5.21
Rot. Bonds11

About 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide

2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (PubChem CID 75237827) has the molecular formula C34H35ClN4O4 and a molecular weight of 599.13 g/mol. Its IUPAC name is 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
PubChem CID75237827
Molecular FormulaC34H35ClN4O4
Molecular Weight599.13 g/mol
Exact Mass598.23
IUPAC Name2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide
SMILESCN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cc2ccccc2)CC1
InChIInChI=1S/C34H35ClN4O4/c1-38-17-19-39(20-18-38)34(41)30(24-42-23-26-11-6-3-7-12-26)37-32(40)29-13-8-16-36-33(29)43-31-15-14-28(35)22-27(31)21-25-9-4-2-5-10-25/h2-16,22,30H,17-21,23-24H2,1H3,(H,37,40)
InChIKeyXGUQGCJJNMGROC-UHFFFAOYSA-N
XLogP5.21
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.13
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide (CID 75237827) is 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is CN1CCN(C(=O)C(COCc2ccccc2)NC(=O)c2cccnc2Oc2ccc(Cl)cc2Cc2ccccc2)CC1.
What is the InChIKey of 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
The InChIKey is XGUQGCJJNMGROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O4/c1-38-17-19-39(20-18-38)34(41)30(24-42-23-26-11-6-3-7-12-26)37-32(40)29-13-8-16-36-33(29)43-31-15-14-28(35)22-27(31)21-25-9-4-2-5-10-25/h2-16,22,30H,17-21,23-24H2,1H3,(H,37,40).
What are the key properties of 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide?
2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide has a molecular weight of 599.13 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4-chlorophenoxy)-N-[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 75237827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).