[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride

C20H21Cl3N2O2 — CID 119423120

IUPAC[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O2.ClH/c21-17-6-5-14(11-18(17)22)19(25)15-3-1-2-4-16(15)20(26)24-9-7-13(12-23)8-10-24;/h1-6,11,13H,7-10,12,23H2;1H
InChIKeyKJSNTIAKAIGITD-UHFFFAOYSA-N
MW427.76 g/mol
LogP4.46
Rot. Bonds4

About [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride

[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride (PubChem CID 119423120) has the molecular formula C20H21Cl3N2O2 and a molecular weight of 427.76 g/mol. Its IUPAC name is [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride
PubChem CID119423120
Molecular FormulaC20H21Cl3N2O2
Molecular Weight427.76 g/mol
Exact Mass426.07
IUPAC Name[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H20Cl2N2O2.ClH/c21-17-6-5-14(11-18(17)22)19(25)15-3-1-2-4-16(15)20(26)24-9-7-13(12-23)8-10-24;/h1-6,11,13H,7-10,12,23H2;1H
InChIKeyKJSNTIAKAIGITD-UHFFFAOYSA-N
XLogP4.46
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)piperidin-1-yl]-(2-hydroxyphenyl)methanone;hydrochloride
CID 166451635
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
[4-(2-chlorobenzoyl)piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 39711919
N-[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-4-chlorobenzamide
CID 119422864
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119483832
2-[4-[2-(3,4-dichlorobenzoyl)benzoyl]-1,4-diazepan-1-yl]-N-methylacetamide
CID 166195242
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-dichlorobenzamide;hydrochloride
CID 119484282
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
[2-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 119544374
3,4-dichloro-N-[1-(naphthalene-1-carbonyl)piperidin-4-yl]benzamide
CID 108549016

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride?
The IUPAC name of [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride (CID 119423120) is [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride?
The canonical SMILES for [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride is Cl.NCC1CCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride?
The InChIKey is KJSNTIAKAIGITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2.ClH/c21-17-6-5-14(11-18(17)22)19(25)15-3-1-2-4-16(15)20(26)24-9-7-13(12-23)8-10-24;/h1-6,11,13H,7-10,12,23H2;1H.
What are the key properties of [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride?
[2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride has a molecular weight of 427.76 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)piperidine-1-carbonyl]phenyl]-(3,4-dichlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119423120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).