butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate

C36H46N2O3 — CID 69418466

IUPACbutan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
SMILESCCC(C)OC(=O)N(CCc1ccccc1)CC1(c2ccccc2)CCN(CC2(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C36H46N2O3/c1-4-29(2)41-34(39)38(24-19-30-11-7-5-8-12-30)28-36(31-13-9-6-10-14-31)22-25-37(26-23-36)27-35(20-21-35)32-15-17-33(40-3)18-16-32/h5-18,29H,4,19-28H2,1-3H3
InChIKeyAMPUXGBJMIGMMB-UHFFFAOYSA-N
MW554.78 g/mol
LogP7.24
Rot. Bonds12

About butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate

butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate (PubChem CID 69418466) has the molecular formula C36H46N2O3 and a molecular weight of 554.78 g/mol. Its IUPAC name is butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Namebutan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
PubChem CID69418466
Molecular FormulaC36H46N2O3
Molecular Weight554.78 g/mol
Exact Mass554.35
IUPAC Namebutan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
SMILESCCC(C)OC(=O)N(CCc1ccccc1)CC1(c2ccccc2)CCN(CC2(c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C36H46N2O3/c1-4-29(2)41-34(39)38(24-19-30-11-7-5-8-12-30)28-36(31-13-9-6-10-14-31)22-25-37(26-23-36)27-35(20-21-35)32-15-17-33(40-3)18-16-32/h5-18,29H,4,19-28H2,1-3H3
InChIKeyAMPUXGBJMIGMMB-UHFFFAOYSA-N
XLogP7.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.78
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
CID 20607379
[1-benzyl-4-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 95504616
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-2,2-diphenylacetamide
CID 113090745
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxyphenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 100637034
tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate
CID 70033516
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
4-amino-N-benzyl-N-[2-(4-methoxyphenyl)ethyl]pentanamide
CID 120562136
2-(2-hydroxyphenyl)-N-[1-[[1-(4-methoxyphenyl)cyclohexyl]methyl]piperidin-4-yl]acetamide
CID 92595353
tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
CID 70037790
4-(4-methoxyphenyl)-N-(4-phenylbutan-2-yl)oxane-4-carboxamide
CID 4250680
N-ethyl-2,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 54790307
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate (CID 69418466) is butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate is CCC(C)OC(=O)N(CCc1ccccc1)CC1(c2ccccc2)CCN(CC2(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
The InChIKey is AMPUXGBJMIGMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O3/c1-4-29(2)41-34(39)38(24-19-30-11-7-5-8-12-30)28-36(31-13-9-6-10-14-31)22-25-37(26-23-36)27-35(20-21-35)32-15-17-33(40-3)18-16-32/h5-18,29H,4,19-28H2,1-3H3.
What are the key properties of butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate?
butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate has a molecular weight of 554.78 g/mol, XLogP of 7.24, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N-[[1-[[1-(4-methoxyphenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 69418466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).