1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide

C21H20Cl2N4O — CID 86620972

IUPAC1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(CN2CCCCC2)c1)c1ccc2c(Cl)nnc(Cl)c2c1
InChIInChI=1S/C21H20Cl2N4O/c22-19-17-8-7-15(12-18(17)20(23)26-25-19)21(28)24-16-6-4-5-14(11-16)13-27-9-2-1-3-10-27/h4-8,11-12H,1-3,9-10,13H2,(H,24,28)
InChIKeyNKMAFVMPDMMBIY-UHFFFAOYSA-N
MW415.32 g/mol
LogP5.17
Rot. Bonds4

About 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide

1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide (PubChem CID 86620972) has the molecular formula C21H20Cl2N4O and a molecular weight of 415.32 g/mol. Its IUPAC name is 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide.

Molecular Properties

Compound Name1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide
PubChem CID86620972
Molecular FormulaC21H20Cl2N4O
Molecular Weight415.32 g/mol
Exact Mass414.10
IUPAC Name1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide
SMILESO=C(Nc1cccc(CN2CCCCC2)c1)c1ccc2c(Cl)nnc(Cl)c2c1
InChIInChI=1S/C21H20Cl2N4O/c22-19-17-8-7-15(12-18(17)20(23)26-25-19)21(28)24-16-6-4-5-14(11-16)13-27-9-2-1-3-10-27/h4-8,11-12H,1-3,9-10,13H2,(H,24,28)
InChIKeyNKMAFVMPDMMBIY-UHFFFAOYSA-N
XLogP5.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.32
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]quinoline-6-carboxamide
CID 55849634
3-fluoro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34455176
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
N-[3-(pyrrolidin-1-ylmethyl)phenyl]quinoxaline-6-carboxamide
CID 131906528
N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281808
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-[3-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]furan-2-carboxamide
CID 55851171
5-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618282
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 34453463
N-[3-(methylcarbamoyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 146121744
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide?
The IUPAC name of 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide (CID 86620972) is 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide.
What is the SMILES notation for 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide?
The canonical SMILES for 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide is O=C(Nc1cccc(CN2CCCCC2)c1)c1ccc2c(Cl)nnc(Cl)c2c1.
What is the InChIKey of 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide?
The InChIKey is NKMAFVMPDMMBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O/c22-19-17-8-7-15(12-18(17)20(23)26-25-19)21(28)24-16-6-4-5-14(11-16)13-27-9-2-1-3-10-27/h4-8,11-12H,1-3,9-10,13H2,(H,24,28).
What are the key properties of 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide?
1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide has a molecular weight of 415.32 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-N-[3-(piperidin-1-ylmethyl)phenyl]phthalazine-6-carboxamide is sourced from PubChem (CID 86620972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).