4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide

C27H37Cl2N3O — CID 70212404

IUPAC4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN1CCC(CCc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C27H37Cl2N3O/c1-19(2)26(31-27(33)23-8-5-20(6-9-23)11-14-30)18-32-15-12-21(13-16-32)3-4-22-7-10-24(28)25(29)17-22/h5-10,17,19,21,26H,3-4,11-16,18,30H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyLIBXMEWXQVCIPT-AREMUKBSSA-N
MW490.52 g/mol
LogP5.59
Rot. Bonds10

About 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide

4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 70212404) has the molecular formula C27H37Cl2N3O and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID70212404
Molecular FormulaC27H37Cl2N3O
Molecular Weight490.52 g/mol
Exact Mass489.23
IUPAC Name4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](CN1CCC(CCc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C27H37Cl2N3O/c1-19(2)26(31-27(33)23-8-5-20(6-9-23)11-14-30)18-32-15-12-21(13-16-32)3-4-22-7-10-24(28)25(29)17-22/h5-10,17,19,21,26H,3-4,11-16,18,30H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyLIBXMEWXQVCIPT-AREMUKBSSA-N
XLogP5.59
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide with MolForge

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Related Compounds

4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 18326378
4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide
CID 69258016
N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
CID 59039090
N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride
CID 22257752
4-(2-aminoethyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 22257688
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
1-[1-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-2-yl]-3-(4-methoxyphenyl)urea
CID 91404555
4-[3-(3,4-dichlorophenyl)-2-methylpropyl]-N-(3-methylbutan-2-yl)benzamide
CID 59121250
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
2-chloro-N-[(2S)-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 24571458
1,2-dichloro-4-(2-cyclopentylethyl)benzene
CID 67484216

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide (CID 70212404) is 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](CN1CCC(CCc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is LIBXMEWXQVCIPT-AREMUKBSSA-N. The full InChI is InChI=1S/C27H37Cl2N3O/c1-19(2)26(31-27(33)23-8-5-20(6-9-23)11-14-30)18-32-15-12-21(13-16-32)3-4-22-7-10-24(28)25(29)17-22/h5-10,17,19,21,26H,3-4,11-16,18,30H2,1-2H3,(H,31,33)/t26-/m1/s1.
What are the key properties of 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide?
4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 490.52 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 70212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).