ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride

C25H33Cl3N2O2 — CID 21477592

IUPACethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride
SMILESCCOC(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C25H32Cl2N2O2.ClH/c1-2-31-25(30)28-18-22(21-8-9-23(26)24(27)17-21)12-15-29-13-10-20(11-14-29)16-19-6-4-3-5-7-19;/h3-9,17,20,22H,2,10-16,18H2,1H3,(H,28,30);1H
InChIKeyPBRQSRYBSFCGSZ-UHFFFAOYSA-N
MW499.91 g/mol
LogP6.59
Rot. Bonds9

About ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride

ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride (PubChem CID 21477592) has the molecular formula C25H33Cl3N2O2 and a molecular weight of 499.91 g/mol. Its IUPAC name is ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride.

Molecular Properties

Compound Nameethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride
PubChem CID21477592
Molecular FormulaC25H33Cl3N2O2
Molecular Weight499.91 g/mol
Exact Mass498.16
IUPAC Nameethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride
SMILESCCOC(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C25H32Cl2N2O2.ClH/c1-2-31-25(30)28-18-22(21-8-9-23(26)24(27)17-21)12-15-29-13-10-20(11-14-29)16-19-6-4-3-5-7-19;/h3-9,17,20,22H,2,10-16,18H2,1H3,(H,28,30);1H
InChIKeyPBRQSRYBSFCGSZ-UHFFFAOYSA-N
XLogP6.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.91
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate
CID 76371483
(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
CID 44533705
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 44533710
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
CID 44533716
(E)-N-(4-(4-(4-chlorophenyl)piperidin-1-yl)butyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44443996
(E)-N-(5-(4-(4-chlorophenyl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44444008
tert-butyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 11818593
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate
CID 18715652
tert-butyl 3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68654879
tert-butyl (3S)-3-(3,4-dichlorophenyl)-3-[2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 68654880
Tert-butyl 3-(3,4-dichlorophenyl)-3-[2-(1,1,1-trifluoropropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 68654881
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 86631292

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride?
The IUPAC name of ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride (CID 21477592) is ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride.
What is the SMILES notation for ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride?
The canonical SMILES for ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride is CCOC(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride?
The InChIKey is PBRQSRYBSFCGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O2.ClH/c1-2-31-25(30)28-18-22(21-8-9-23(26)24(27)17-21)12-15-29-13-10-20(11-14-29)16-19-6-4-3-5-7-19;/h3-9,17,20,22H,2,10-16,18H2,1H3,(H,28,30);1H.
What are the key properties of ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride?
ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride has a molecular weight of 499.91 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(4-benzylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]carbamate;hydrochloride is sourced from PubChem (CID 21477592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).