1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea

C20H27N5O2 — CID 138056976

IUPAC1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea
SMILESO=C(NCc1ccc(=O)[nH]n1)NC1CCCCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H27N5O2/c26-19-11-10-17(23-24-19)13-21-20(27)22-18-9-5-2-6-12-25(15-18)14-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,18H,2,5-6,9,12-15H2,(H,24,26)(H2,21,22,27)
InChIKeyZOFNNPLKPXWULD-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.01
Rot. Bonds5

About 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea

1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea (PubChem CID 138056976) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea
PubChem CID138056976
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea
SMILESO=C(NCc1ccc(=O)[nH]n1)NC1CCCCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H27N5O2/c26-19-11-10-17(23-24-19)13-21-20(27)22-18-9-5-2-6-12-25(15-18)14-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,18H,2,5-6,9,12-15H2,(H,24,26)(H2,21,22,27)
InChIKeyZOFNNPLKPXWULD-UHFFFAOYSA-N
XLogP2.01
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea with MolForge

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Related Compounds

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CID 51941035
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CID 115617829
1-[[(1-benzylpiperidin-3-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 113309373
1-[(3S)-1-benzylpyrrolidin-3-yl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)urea
CID 94028303
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098
1-[(3R)-1-benzylpyrrolidin-3-yl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 94160787
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 38886852
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
(2,5-dioxopyrrolidin-1-yl) N-(1-benzylazepan-3-yl)carbamate
CID 72527776
4-benzyl-N-(6-oxo-1H-pyridazin-3-yl)piperidine-1-carboxamide
CID 108887249
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea?
The IUPAC name of 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea (CID 138056976) is 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea.
What is the SMILES notation for 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea?
The canonical SMILES for 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea is O=C(NCc1ccc(=O)[nH]n1)NC1CCCCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea?
The InChIKey is ZOFNNPLKPXWULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-19-11-10-17(23-24-19)13-21-20(27)22-18-9-5-2-6-12-25(15-18)14-16-7-3-1-4-8-16/h1,3-4,7-8,10-11,18H,2,5-6,9,12-15H2,(H,24,26)(H2,21,22,27).
What are the key properties of 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea?
1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea has a molecular weight of 369.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazocan-3-yl)-3-[(6-oxo-1H-pyridazin-3-yl)methyl]urea is sourced from PubChem (CID 138056976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).