N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

C18H21N5O3 — CID 122321037

IUPACN-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O3/c24-18(13-3-4-15-16(9-13)26-12-25-15)20-6-5-19-17-10-14(11-21-22-17)23-7-1-2-8-23/h3-4,9-11H,1-2,5-8,12H2,(H,19,22)(H,20,24)
InChIKeyURNWHGHVSLQRLY-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.65
Rot. Bonds6

About N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 122321037) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID122321037
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N5O3/c24-18(13-3-4-15-16(9-13)26-12-25-15)20-6-5-19-17-10-14(11-21-22-17)23-7-1-2-8-23/h3-4,9-11H,1-2,5-8,12H2,(H,19,22)(H,20,24)
InChIKeyURNWHGHVSLQRLY-UHFFFAOYSA-N
XLogP1.65
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-oxo-2-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]benzamide
CID 122321055
N-[2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 70702890
3-fluoro-4-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122321616
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-6-oxopyran-3-carboxamide
CID 122321526
5-fluoro-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122321690
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321189
N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 121066468
2-(2-chloro-6-fluorophenyl)-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321685
N-[2-(4-phenylpiperazin-1-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 42266252
N-(3-amino-3-oxopropyl)-1,3-benzodioxole-5-carboxamide
CID 82083552
2-(4-methoxyphenoxy)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321167
N-[2-[[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42111726

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 122321037) is N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCNc1cc(N2CCCC2)cnn1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is URNWHGHVSLQRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c24-18(13-3-4-15-16(9-13)26-12-25-15)20-6-5-19-17-10-14(11-21-22-17)23-7-1-2-8-23/h3-4,9-11H,1-2,5-8,12H2,(H,19,22)(H,20,24).
What are the key properties of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 122321037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).