N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide

C28H33N5O2 — CID 158740294

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide
SMILESCN1CCN(CCCNC(=O)c2cccc(Cc3cccc(C(=O)Nc4ccncc4)c3)c2)CC1
InChIInChI=1S/C28H33N5O2/c1-32-15-17-33(18-16-32)14-4-11-30-27(34)24-7-2-5-22(20-24)19-23-6-3-8-25(21-23)28(35)31-26-9-12-29-13-10-26/h2-3,5-10,12-13,20-21H,4,11,14-19H2,1H3,(H,30,34)(H,29,31,35)
InChIKeyIMFAMYLAVHALAC-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.29
Rot. Bonds9

About N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide

N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 158740294) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide
PubChem CID158740294
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide
SMILESCN1CCN(CCCNC(=O)c2cccc(Cc3cccc(C(=O)Nc4ccncc4)c3)c2)CC1
InChIInChI=1S/C28H33N5O2/c1-32-15-17-33(18-16-32)14-4-11-30-27(34)24-7-2-5-22(20-24)19-23-6-3-8-25(21-23)28(35)31-26-9-12-29-13-10-26/h2-3,5-10,12-13,20-21H,4,11,14-19H2,1H3,(H,30,34)(H,29,31,35)
InChIKeyIMFAMYLAVHALAC-UHFFFAOYSA-N
XLogP3.29
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3-piperidin-1-ylpropylsulfamoyl)phenyl]methyl]-N-pyridin-4-ylbenzamide
CID 157315283
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
3-[(4-methylpiperazin-1-yl)methyl]-N-(2-methyl-4-pyridinyl)benzamide
CID 71984262
N-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55660173
3-(methoxymethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39540479
3-methoxy-N-[5-(4-methylpiperazin-1-yl)pentyl]benzamide
CID 110441580
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
5-bromo-N-[3-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 112832556
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
3-(methylsulfanylmethyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 143176255
1-N-ethyl-3-N-pyridin-4-ylbenzene-1,3-dicarboxamide
CID 70972162
N-[3-(4-methylpiperazin-1-yl)propyl]-5-pyridin-4-ylnaphthalene-1-carboxamide
CID 175643698

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide (CID 158740294) is N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide is CN1CCN(CCCNC(=O)c2cccc(Cc3cccc(C(=O)Nc4ccncc4)c3)c2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is IMFAMYLAVHALAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-32-15-17-33(18-16-32)14-4-11-30-27(34)24-7-2-5-22(20-24)19-23-6-3-8-25(21-23)28(35)31-26-9-12-29-13-10-26/h2-3,5-10,12-13,20-21H,4,11,14-19H2,1H3,(H,30,34)(H,29,31,35).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide?
N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 471.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 158740294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).