2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate

C19H24N4O3 — CID 29257700

IUPAC2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate
SMILESNCC1CCN(c2cnn(CCOC(=O)c3ccccc3)c(=O)c2)CC1
InChIInChI=1S/C19H24N4O3/c20-13-15-6-8-22(9-7-15)17-12-18(24)23(21-14-17)10-11-26-19(25)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13,20H2
InChIKeyHBMFUWIJBHCTPF-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.28
Rot. Bonds6

About 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate

2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate (PubChem CID 29257700) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate
PubChem CID29257700
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate
SMILESNCC1CCN(c2cnn(CCOC(=O)c3ccccc3)c(=O)c2)CC1
InChIInChI=1S/C19H24N4O3/c20-13-15-6-8-22(9-7-15)17-12-18(24)23(21-14-17)10-11-26-19(25)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13,20H2
InChIKeyHBMFUWIJBHCTPF-UHFFFAOYSA-N
XLogP1.28
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(aminomethyl)piperidin-1-yl]-2-(2-oxo-2-thiomorpholin-4-ylethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 171321331
1-(1-benzyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 122048542
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 72892602
5-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-benzylpyridazin-3-one
CID 53202307
N-[1-[1-(2-methoxyethyl)-6-oxopyridazin-4-yl]piperidin-4-yl]-4-propan-2-ylbenzamide
CID 91924080
1-(1-benzyl-6-oxopyridazin-4-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 53202272
N-[1-(1-benzyl-6-oxopyridazin-4-yl)piperidin-4-yl]-2-methylpropanamide
CID 91911804
2-amino-3-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]propanoic acid
CID 114394073
N-[1-[1-(cyclopropylmethyl)-6-oxopyridazin-4-yl]piperidin-4-yl]-3-methoxybenzamide
CID 91911835
2-propyl-5-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyridazin-3-one
CID 53202211
1-(1-benzyl-6-oxopyridazin-4-yl)-N-cyclohexylpiperidine-4-carboxamide
CID 53202291
2-(2-cyclopropyl-2-oxoethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate?
The IUPAC name of 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate (CID 29257700) is 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate is NCC1CCN(c2cnn(CCOC(=O)c3ccccc3)c(=O)c2)CC1.
What is the InChIKey of 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate?
The InChIKey is HBMFUWIJBHCTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c20-13-15-6-8-22(9-7-15)17-12-18(24)23(21-14-17)10-11-26-19(25)16-4-2-1-3-5-16/h1-5,12,14-15H,6-11,13,20H2.
What are the key properties of 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate?
2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate has a molecular weight of 356.43 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl]ethyl benzoate is sourced from PubChem (CID 29257700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).