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

C19H25ClN4O3 — CID 143151185

IUPAC[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid
SMILESCn1cncc1C(=O)N1CCC(C(N)Cc2cccc(Cl)c2)CC1.O=CO
InChIInChI=1S/C18H23ClN4O.CH2O2/c1-22-12-21-11-17(22)18(24)23-7-5-14(6-8-23)16(20)10-13-3-2-4-15(19)9-13;2-1-3/h2-4,9,11-12,14,16H,5-8,10,20H2,1H3;1H,(H,2,3)
InChIKeyPECCAGBYTONEJM-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.20
Rot. Bonds4

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

[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid (PubChem CID 143151185) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid.

Molecular Properties

Compound Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid
PubChem CID143151185
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid
SMILESCn1cncc1C(=O)N1CCC(C(N)Cc2cccc(Cl)c2)CC1.O=CO
InChIInChI=1S/C18H23ClN4O.CH2O2/c1-22-12-21-11-17(22)18(24)23-7-5-14(6-8-23)16(20)10-13-3-2-4-15(19)9-13;2-1-3/h2-4,9,11-12,14,16H,5-8,10,20H2,1H3;1H,(H,2,3)
InChIKeyPECCAGBYTONEJM-UHFFFAOYSA-N
XLogP2.20
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.20
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]-pyridazin-4-ylmethanone;formic acid
CID 161030280
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;formic acid
CID 143151156
[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]-[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
2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
1-(3-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 103510374
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
[(3R)-3-aminopyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103511639
2-(3-chlorophenyl)-1-(3-ethylcyclopentyl)ethanamine
CID 65411591
[3-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[3-[amino(methyl)amino]phenyl]methanone
CID 143151214
N,N-bis[(3-chlorophenyl)methyl]-3-[methyl-[(3-methylimidazol-4-yl)methyl]amino]pyrrolidine-1-carboxamide
CID 142251588

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid?
The IUPAC name of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid (CID 143151185) is [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid.
What is the SMILES notation for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid?
The canonical SMILES for [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid is Cn1cncc1C(=O)N1CCC(C(N)Cc2cccc(Cl)c2)CC1.O=CO.
What is the InChIKey of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid?
The InChIKey is PECCAGBYTONEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O.CH2O2/c1-22-12-21-11-17(22)18(24)23-7-5-14(6-8-23)16(20)10-13-3-2-4-15(19)9-13;2-1-3/h2-4,9,11-12,14,16H,5-8,10,20H2,1H3;1H,(H,2,3).
What are the key properties of [4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid?
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone;formic acid has a molecular weight of 392.89 g/mol, XLogP of 2.20, 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]-(3-methylimidazol-4-yl)methanone;formic acid is sourced from PubChem (CID 143151185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).