2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

C28H37ClN4O4 — CID 75237657

IUPAC2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1Oc1ncccc1C(=O)NC(COCC1CCCCC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C28H37ClN4O4/c1-20-17-22(29)10-11-25(20)37-27-23(9-6-12-30-27)26(34)31-24(19-36-18-21-7-4-3-5-8-21)28(35)33-15-13-32(2)14-16-33/h6,9-12,17,21,24H,3-5,7-8,13-16,18-19H2,1-2H3,(H,31,34)
InChIKeySSJJFZSGTANTED-UHFFFAOYSA-N
MW529.08 g/mol
LogP4.31
Rot. Bonds9

About 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide

2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 75237657) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID75237657
Molecular FormulaC28H37ClN4O4
Molecular Weight529.08 g/mol
Exact Mass528.25
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1Oc1ncccc1C(=O)NC(COCC1CCCCC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C28H37ClN4O4/c1-20-17-22(29)10-11-25(20)37-27-23(9-6-12-30-27)26(34)31-24(19-36-18-21-7-4-3-5-8-21)28(35)33-15-13-32(2)14-16-33/h6,9-12,17,21,24H,3-5,7-8,13-16,18-19H2,1-2H3,(H,31,34)
InChIKeySSJJFZSGTANTED-UHFFFAOYSA-N
XLogP4.31
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.08
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 75237657) is 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is Cc1cc(Cl)ccc1Oc1ncccc1C(=O)NC(COCC1CCCCC1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is SSJJFZSGTANTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O4/c1-20-17-22(29)10-11-25(20)37-27-23(9-6-12-30-27)26(34)31-24(19-36-18-21-7-4-3-5-8-21)28(35)33-15-13-32(2)14-16-33/h6,9-12,17,21,24H,3-5,7-8,13-16,18-19H2,1-2H3,(H,31,34).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide?
2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 529.08 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[3-(cyclohexylmethoxy)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 75237657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).