4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide

C27H38Cl2N3O+ — CID 69258016

IUPAC4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](C[N+]1(C)CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C27H37Cl2N3O/c1-19(2)26(31-27(33)23-7-4-20(5-8-23)10-13-30)18-32(3)14-11-21(12-15-32)16-22-6-9-24(28)25(29)17-22/h4-9,17,19,21,26H,10-16,18,30H2,1-3H3/p+1/t21?,26-,32?/m1/s1
InChIKeyPTRIDTYHCDFYEI-GYNGIDKBSA-O
MW491.53 g/mol
LogP5.35
Rot. Bonds9

About 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide

4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide (PubChem CID 69258016) has the molecular formula C27H38Cl2N3O+ and a molecular weight of 491.53 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide
PubChem CID69258016
Molecular FormulaC27H38Cl2N3O+
Molecular Weight491.53 g/mol
Exact Mass490.24
IUPAC Name4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide
SMILESCC(C)[C@@H](C[N+]1(C)CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1
InChIInChI=1S/C27H37Cl2N3O/c1-19(2)26(31-27(33)23-7-4-20(5-8-23)10-13-30)18-32(3)14-11-21(12-15-32)16-22-6-9-24(28)25(29)17-22/h4-9,17,19,21,26H,10-16,18,30H2,1-3H3/p+1/t21?,26-,32?/m1/s1
InChIKeyPTRIDTYHCDFYEI-GYNGIDKBSA-O
XLogP5.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-N-[(2S)-1-[4-[2-(3,4-dichlorophenyl)ethyl]piperidin-1-yl]-3-methylbutan-2-yl]benzamide
CID 70212404
1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
CID 18323938
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-hydroxy-3-methylbutan-2-yl]benzamide
CID 79250291
1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea iodide
CID 23503328
1-[1-[4-[(3,4-dichlorophenyl)methyl]-1-ethylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea chloride
CID 18680423
3-[4-[(3,4-dichlorophenyl)methyl]-1-[3-methyl-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]butyl]piperidin-1-ium-1-yl]propanoic acid
CID 18323931
4-(2-aminoethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81375650
1,2-dichloro-4-[(4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025309
4-[3-(3,4-dichlorophenyl)-2-methylpropyl]-N-(3-methylbutan-2-yl)benzamide
CID 59121250
4-(2-aminoethyl)-N-but-3-yn-2-ylbenzamide
CID 114417205
N-(1-amino-4-methylpentan-3-yl)-4-ethylbenzamide
CID 106356762

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide?
The IUPAC name of 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide (CID 69258016) is 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide is CC(C)[C@@H](C[N+]1(C)CCC(Cc2ccc(Cl)c(Cl)c2)CC1)NC(=O)c1ccc(CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide?
The InChIKey is PTRIDTYHCDFYEI-GYNGIDKBSA-O. The full InChI is InChI=1S/C27H37Cl2N3O/c1-19(2)26(31-27(33)23-7-4-20(5-8-23)10-13-30)18-32(3)14-11-21(12-15-32)16-22-6-9-24(28)25(29)17-22/h4-9,17,19,21,26H,10-16,18,30H2,1-3H3/p+1/t21?,26-,32?/m1/s1.
What are the key properties of 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide?
4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide has a molecular weight of 491.53 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 69258016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).