4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide

C29H31N5O2 — CID 135331289

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C29H31N5O2/c1-21-9-10-23(15-28(21)36-27-7-5-4-6-8-27)29(35)31-24-16-25(33-13-11-32(3)12-14-33)18-26(17-24)34-19-22(2)30-20-34/h4-10,15-20H,11-14H2,1-3H3,(H,31,35)
InChIKeyTYKXIBLBQNRTJM-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.29
Rot. Bonds6

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide (PubChem CID 135331289) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide
PubChem CID135331289
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C29H31N5O2/c1-21-9-10-23(15-28(21)36-27-7-5-4-6-8-27)29(35)31-24-16-25(33-13-11-32(3)12-14-33)18-26(17-24)34-19-22(2)30-20-34/h4-10,15-20H,11-14H2,1-3H3,(H,31,35)
InChIKeyTYKXIBLBQNRTJM-UHFFFAOYSA-N
XLogP5.29
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
Cdk7-IN-25
CID 122550796
4-Methyl-3-[[6-(methylamino)-4-pyrimidinyl]oxy]-N-[3-(4-methyl-1-piperazinyl)-5-(trifluoromethyl)phenyl]benzamide
CID 134812827
2-ethoxy-N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)benzamide
CID 7080312
19-Oxo-2-oxa-9,11,15,18-tetrazapentacyclo[18.6.2.13,7.09,13.024,28]nonacosa-1(27),3,5,7(29),10,12,20,22,24(28),25-decaene-4-carbonitrile
CID 9866971
2-Methoxy-N-[3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 10157645
1-[1-(3H-Imidazol-4-ylmethyl)-1,2,3,5-tetrahydro-benzo[e][1,4]diazepin-4-yl]-2-(2-phenoxy-phenyl)-ethanone
CID 10812928
15,20-Dioxo-2-oxa-9,11,16,19-tetrazapentacyclo[19.6.2.13,7.09,13.025,29]triaconta-1(28),3,5,7(30),10,12,21,23,25(29),26-decaene-4-carbonitrile
CID 18475867

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide (CID 135331289) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)cc(N3CCN(C)CC3)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide?
The InChIKey is TYKXIBLBQNRTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-21-9-10-23(15-28(21)36-27-7-5-4-6-8-27)29(35)31-24-16-25(33-13-11-32(3)12-14-33)18-26(17-24)34-19-22(2)30-20-34/h4-10,15-20H,11-14H2,1-3H3,(H,31,35).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide has a molecular weight of 481.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-phenoxybenzamide is sourced from PubChem (CID 135331289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).