N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide

C16H23N7O — CID 171067957

IUPACN-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(N2CC(OCCCCN)C2)c2cn[nH]c2c1
InChIInChI=1S/C16H23N7O/c17-3-1-2-4-24-13-8-22(9-13)16-6-12(23(10-18)11-19)5-15-14(16)7-20-21-15/h5-7,10-11,13,18-19H,1-4,8-9,17H2,(H,20,21)/b18-10+,19-11+
InChIKeyICSRNJKKLKHZMR-XOBNHNQQSA-N
MW329.41 g/mol
LogP1.53
Rot. Bonds9

About N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide

N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide (PubChem CID 171067957) has the molecular formula C16H23N7O and a molecular weight of 329.41 g/mol. Its IUPAC name is N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide.

Molecular Properties

Compound NameN-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide
PubChem CID171067957
Molecular FormulaC16H23N7O
Molecular Weight329.41 g/mol
Exact Mass329.20
IUPAC NameN-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide
SMILES[H]/N=C/N(/C=N/[H])c1cc(N2CC(OCCCCN)C2)c2cn[nH]c2c1
InChIInChI=1S/C16H23N7O/c17-3-1-2-4-24-13-8-22(9-13)16-6-12(23(10-18)11-19)5-15-14(16)7-20-21-15/h5-7,10-11,13,18-19H,1-4,8-9,17H2,(H,20,21)/b18-10+,19-11+
InChIKeyICSRNJKKLKHZMR-XOBNHNQQSA-N
XLogP1.53
TPSA118.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
CID 171067404
[3-fluoro-5-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]phenyl]methanol
CID 171067793
[3-[[4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethyl)phenyl]methanol
CID 171067642
2-[3-[[4-[1-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutylamino]methyl]-5-(trifluoromethoxy)phenyl]acetonitrile
CID 171068069
N-[(5-cyclobutyloxy-1H-indol-2-yl)methyl]-4-[1-[6-(1,2-oxazol-4-yl)-1H-indazol-4-yl]azetidin-3-yl]oxybutan-1-amine
CID 171067468
4-[4-[2-(4-aminobutoxy)ethoxy]-1H-indazol-6-yl]-1H-pyrazole-5-carbonitrile
CID 171066883
6-chloro-4-pyrrolidin-1-yl-1H-indazole
CID 138559858
4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 71975881
(1S,2S,4S,5R)-6-(6-aminohexoxy)cyclohexane-1,2,3,4,5-pentol
CID 57203163
4-(3-propoxypiperidin-1-yl)-1H-pyrazol-5-amine
CID 82239108
2-[1-(5-amino-1H-indazol-6-yl)piperidin-4-yl]oxyethanol
CID 107490774
7-amino-N-[6-(1,2,4-triazol-4-yl)-1H-indazol-4-yl]heptanamide
CID 171067636

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide?
The IUPAC name of N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide (CID 171067957) is N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide.
What is the SMILES notation for N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide?
The canonical SMILES for N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide is [H]/N=C/N(/C=N/[H])c1cc(N2CC(OCCCCN)C2)c2cn[nH]c2c1.
What is the InChIKey of N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide?
The InChIKey is ICSRNJKKLKHZMR-XOBNHNQQSA-N. The full InChI is InChI=1S/C16H23N7O/c17-3-1-2-4-24-13-8-22(9-13)16-6-12(23(10-18)11-19)5-15-14(16)7-20-21-15/h5-7,10-11,13,18-19H,1-4,8-9,17H2,(H,20,21)/b18-10+,19-11+.
What are the key properties of N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide?
N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide has a molecular weight of 329.41 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-aminobutoxy)azetidin-1-yl]-1H-indazol-6-yl]-N-methanimidoylmethanimidamide is sourced from PubChem (CID 171067957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).