tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate

C30H41Cl2N3O3 — CID 57032038

IUPACtert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate
SMILESCC(=O)NC1(c2ccccc2)CCN(C(C)CCC(CNC(=O)OC(C)(C)C)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H41Cl2N3O3/c1-21(35-17-15-30(16-18-35,34-22(2)36)25-9-7-6-8-10-25)11-12-24(20-33-28(37)38-29(3,4)5)23-13-14-26(31)27(32)19-23/h6-10,13-14,19,21,24H,11-12,15-18,20H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyMIELYABQNBIWKO-UHFFFAOYSA-N
MW562.58 g/mol
LogP6.90
Rot. Bonds9

About tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate

tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate (PubChem CID 57032038) has the molecular formula C30H41Cl2N3O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate
PubChem CID57032038
Molecular FormulaC30H41Cl2N3O3
Molecular Weight562.58 g/mol
Exact Mass561.25
IUPAC Nametert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate
SMILESCC(=O)NC1(c2ccccc2)CCN(C(C)CCC(CNC(=O)OC(C)(C)C)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H41Cl2N3O3/c1-21(35-17-15-30(16-18-35,34-22(2)36)25-9-7-6-8-10-25)11-12-24(20-33-28(37)38-29(3,4)5)23-13-14-26(31)27(32)19-23/h6-10,13-14,19,21,24H,11-12,15-18,20H2,1-5H3,(H,33,37)(H,34,36)
InChIKeyMIELYABQNBIWKO-UHFFFAOYSA-N
XLogP6.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
N-[(2S)-4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide;butanedioic acid
CID 11534823
2-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]benzamide
CID 139692332
[3-(4-acetamido-4-phenylpiperidin-1-yl)-1-(3,4-dichlorophenyl)propyl] 3-phenylpropanoate
CID 54080014
N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)pentyl]-N-methyl-2-phenylacetamide;hydrochloride
CID 70181188
N-[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 19592202
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid
CID 67424528
N-[5-[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]-2-(3,4-dichlorophenyl)pentyl]-2-phenylacetamide
CID 22361698
N-(1-tert-butyl-4-phenylpiperidin-4-yl)acetamide
CID 20752804
N-[1-[3-(3,4-dichlorophenyl)-4-hydroxy-4-(3-phenyltriazol-4-yl)butyl]-4-phenylpiperidin-4-yl]acetamide
CID 18930314
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380
N-[1-[1-(3,4-dichlorophenyl)-3-piperidin-3-ylpropyl]-4-phenylpiperidin-4-yl]-2,2-dimethylpropanamide;hydrochloride
CID 67565192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate (CID 57032038) is tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate is CC(=O)NC1(c2ccccc2)CCN(C(C)CCC(CNC(=O)OC(C)(C)C)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate?
The InChIKey is MIELYABQNBIWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Cl2N3O3/c1-21(35-17-15-30(16-18-35,34-22(2)36)25-9-7-6-8-10-25)11-12-24(20-33-28(37)38-29(3,4)5)23-13-14-26(31)27(32)19-23/h6-10,13-14,19,21,24H,11-12,15-18,20H2,1-5H3,(H,33,37)(H,34,36).
What are the key properties of tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate?
tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate has a molecular weight of 562.58 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)hexyl]carbamate is sourced from PubChem (CID 57032038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).