[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid

C19H23ClN4O3 — CID 161030280

IUPAC[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid
SMILESNC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccnnc2)CC1.O=CO
InChIInChI=1S/C18H21ClN4O.CH2O2/c19-16-3-1-2-13(10-16)11-17(20)14-5-8-23(9-6-14)18(24)15-4-7-21-22-12-15;2-1-3/h1-4,7,10,12,14,17H,5-6,8-9,11,20H2;1H,(H,2,3)
InChIKeyTZNFAVCHBIXVTC-UHFFFAOYSA-N
MW390.87 g/mol
LogP2.25
Rot. Bonds4

About [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid (PubChem CID 161030280) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid.

Molecular Properties

Compound Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid
PubChem CID161030280
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid
SMILESNC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccnnc2)CC1.O=CO
InChIInChI=1S/C18H21ClN4O.CH2O2/c19-16-3-1-2-13(10-16)11-17(20)14-5-8-23(9-6-14)18(24)15-4-7-21-22-12-15;2-1-3/h1-4,7,10,12,14,17H,5-6,8-9,11,20H2;1H,(H,2,3)
InChIKeyTZNFAVCHBIXVTC-UHFFFAOYSA-N
XLogP2.25
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 59009387
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid
CID 143151185
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
CID 143151156
2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
CID 125015020
[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone
CID 143151214
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone;formic acid
CID 159220509
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid?
The IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid (CID 161030280) is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid.
What is the SMILES notation for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid?
The canonical SMILES for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid is NC(Cc1cccc(Cl)c1)C1CCN(C(=O)c2ccnnc2)CC1.O=CO.
What is the InChIKey of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid?
The InChIKey is TZNFAVCHBIXVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O.CH2O2/c19-16-3-1-2-13(10-16)11-17(20)14-5-8-23(9-6-14)18(24)15-4-7-21-22-12-15;2-1-3/h1-4,7,10,12,14,17H,5-6,8-9,11,20H2;1H,(H,2,3).
What are the key properties of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid?
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid has a molecular weight of 390.87 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridazin-4-ylmethanone;formic acid is sourced from PubChem (CID 161030280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).