1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide

C22H27N5O2 — CID 108976889

IUPAC1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3(C(=O)NCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C22H27N5O2/c1-26-11-13-27(14-12-26)19-6-4-18(5-7-19)25-21(29)22(8-9-22)20(28)24-16-17-3-2-10-23-15-17/h2-7,10,15H,8-9,11-14,16H2,1H3,(H,24,28)(H,25,29)
InChIKeyZOHXLBVFTDMDOI-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.87
Rot. Bonds6

About 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976889) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976889
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3(C(=O)NCc4cccnc4)CC3)cc2)CC1
InChIInChI=1S/C22H27N5O2/c1-26-11-13-27(14-12-26)19-6-4-18(5-7-19)25-21(29)22(8-9-22)20(28)24-16-17-3-2-10-23-15-17/h2-7,10,15H,8-9,11-14,16H2,1H3,(H,24,28)(H,25,29)
InChIKeyZOHXLBVFTDMDOI-UHFFFAOYSA-N
XLogP1.87
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(4-piperidin-1-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976886
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(pyridin-3-ylmethylamino)acetamide
CID 108999433
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
1-N,1-N'-bis(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976772
1-N'-(4-piperidin-1-ylphenyl)-1-N-(pyridin-4-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108977040
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
1-N-propyl-1-N'-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970227
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-pentylcyclopropane-1,1-dicarboxamide
CID 108979823
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
2-[acetyl(pyridin-3-ylmethyl)amino]-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 113163705
1-N'-(2-methyl-6-propan-2-ylphenyl)-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108976842

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide (CID 108976889) is 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide is CN1CCN(c2ccc(NC(=O)C3(C(=O)NCc4cccnc4)CC3)cc2)CC1.
What is the InChIKey of 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is ZOHXLBVFTDMDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-26-11-13-27(14-12-26)19-6-4-18(5-7-19)25-21(29)22(8-9-22)20(28)24-16-17-3-2-10-23-15-17/h2-7,10,15H,8-9,11-14,16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).