3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol

C20H20ClN5O2 — CID 20646836

IUPAC3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
SMILES[C-]#[N+]c1ccc2c(NCCCO)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C20H20ClN5O2/c1-22-14-5-6-15-16(11-14)20(26-25-19(15)23-8-3-9-27)24-12-13-4-7-18(28-2)17(21)10-13/h4-7,10-11,27H,3,8-9,12H2,2H3,(H,23,25)(H,24,26)
InChIKeyNPWLCKDPDLRZPO-UHFFFAOYSA-N
MW397.87 g/mol
LogP4.25
Rot. Bonds8

About 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol

3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol (PubChem CID 20646836) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
PubChem CID20646836
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
SMILES[C-]#[N+]c1ccc2c(NCCCO)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C20H20ClN5O2/c1-22-14-5-6-15-16(11-14)20(26-25-19(15)23-8-3-9-27)24-12-13-4-7-18(28-2)17(21)10-13/h4-7,10-11,27H,3,8-9,12H2,2H3,(H,23,25)(H,24,26)
InChIKeyNPWLCKDPDLRZPO-UHFFFAOYSA-N
XLogP4.25
TPSA83.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
CID 161319791
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methoxyphenyl)phthalazin-1-amine;hydrochloride
CID 157476890
[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]benzaldehyde
CID 18342477
4-(3-aminophenyl)-N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyanophthalazin-1-amine
CID 18342473
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(3-methyl-3-pyrrolidin-1-ylbut-1-ynyl)phthalazin-1-amine
CID 18342518
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
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-methylsulfinylphenyl)phthalazin-1-amine;methane;hydrochloride
CID 158614031

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol (CID 20646836) is 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol is [C-]#[N+]c1ccc2c(NCCCO)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol?
The InChIKey is NPWLCKDPDLRZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-22-14-5-6-15-16(11-14)20(26-25-19(15)23-8-3-9-27)24-12-13-4-7-18(28-2)17(21)10-13/h4-7,10-11,27H,3,8-9,12H2,2H3,(H,23,25)(H,24,26).
What are the key properties of 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol?
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol has a molecular weight of 397.87 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol is sourced from PubChem (CID 20646836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).