2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid

C16H20ClN5O2 — CID 87371385

IUPAC2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid
SMILESCN(C)C1(CCNC(=O)O)CN(c2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H20ClN5O2/c1-21(2)16(7-8-18-15(23)24)9-22(10-16)14-12-6-4-3-5-11(12)13(17)19-20-14/h3-6,18H,7-10H2,1-2H3,(H,23,24)
InChIKeyHVDWIORCIGXDKH-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.06
Rot. Bonds5

About 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid

2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid (PubChem CID 87371385) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid
PubChem CID87371385
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid
SMILESCN(C)C1(CCNC(=O)O)CN(c2nnc(Cl)c3ccccc23)C1
InChIInChI=1S/C16H20ClN5O2/c1-21(2)16(7-8-18-15(23)24)9-22(10-16)14-12-6-4-3-5-11(12)13(17)19-20-14/h3-6,18H,7-10H2,1-2H3,(H,23,24)
InChIKeyHVDWIORCIGXDKH-UHFFFAOYSA-N
XLogP2.06
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]carbamic acid
CID 87338891
1-[1-(4-chlorophthalazin-1-yl)piperidin-4-yl]-N,N-dimethylmethanamine
CID 62140804
[4-(4-chlorophthalazin-1-yl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114777898
1-chloro-4-[4-[2-[(hydroxysulfonimidoyl)amino]ethyl]piperidin-1-yl]phthalazine
CID 168756705
4-chloro-N-[[1-(dimethylamino)cyclobutyl]methyl]phthalazin-1-amine
CID 105419814
1-chloro-4-[4-(3-methylphenyl)piperazin-1-yl]phthalazine
CID 15124641
3-[(4-chlorophthalazin-1-yl)-methylamino]-N,2-dimethylpropanamide
CID 106917464
1-chloro-4-(3-methylpiperazin-1-yl)phthalazine
CID 76610680
1-(4-tert-butylpiperidin-1-yl)-4-chlorophthalazine
CID 62142535
[4-(4-chlorophthalazin-1-yl)-5-methylmorpholin-2-yl]methanol
CID 81208068
4-(4-chlorophthalazin-1-yl)-3-ethylpiperazine-2,6-dione
CID 66067447
1-chloro-4-(3-propylpyrrolidin-1-yl)phthalazine
CID 113418390

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid (CID 87371385) is 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid is CN(C)C1(CCNC(=O)O)CN(c2nnc(Cl)c3ccccc23)C1.
What is the InChIKey of 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid?
The InChIKey is HVDWIORCIGXDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-21(2)16(7-8-18-15(23)24)9-22(10-16)14-12-6-4-3-5-11(12)13(17)19-20-14/h3-6,18H,7-10H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid?
2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid has a molecular weight of 349.82 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophthalazin-1-yl)-3-(dimethylamino)azetidin-3-yl]ethylcarbamic acid is sourced from PubChem (CID 87371385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).