N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine

C23H22ClN5 — CID 20628234

IUPACN-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(N3CCC(=C)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C23H22ClN5/c1-15-8-10-29(11-9-15)23-19-7-6-18(25-3)13-20(19)22(27-28-23)26-14-17-5-4-16(2)21(24)12-17/h4-7,12-13H,1,8-11,14H2,2H3,(H,26,27)
InChIKeyXVGBNWAQOQGWBF-UHFFFAOYSA-N
MW403.92 g/mol
LogP5.91
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine

N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine (PubChem CID 20628234) has the molecular formula C23H22ClN5 and a molecular weight of 403.92 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
PubChem CID20628234
Molecular FormulaC23H22ClN5
Molecular Weight403.92 g/mol
Exact Mass403.16
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(N3CCC(=C)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1
InChIInChI=1S/C23H22ClN5/c1-15-8-10-29(11-9-15)23-19-7-6-18(25-3)13-20(19)22(27-28-23)26-14-17-5-4-16(2)21(24)12-17/h4-7,12-13H,1,8-11,14H2,2H3,(H,26,27)
InChIKeyXVGBNWAQOQGWBF-UHFFFAOYSA-N
XLogP5.91
TPSA45.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.92
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439
[(3R,4S)-1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59072043
2-[1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propanoic acid;hydrochloride
CID 159620227
6-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]-6-azaspiro[3.4]octan-2-ol;hydrochloride
CID 158015426
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
CID 20646862
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
[1-[4-[(3-bromo-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]pyrrolidin-3-yl]methanol
CID 20628149
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine (CID 20628234) is N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine is [C-]#[N+]c1ccc2c(N3CCC(=C)CC3)nnc(NCc3ccc(C)c(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine?
The InChIKey is XVGBNWAQOQGWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5/c1-15-8-10-29(11-9-15)23-19-7-6-18(25-3)13-20(19)22(27-28-23)26-14-17-5-4-16(2)21(24)12-17/h4-7,12-13H,1,8-11,14H2,2H3,(H,26,27).
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine?
N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine has a molecular weight of 403.92 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine is sourced from PubChem (CID 20628234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).