benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

C33H40FN3O3 — CID 70334634

IUPACbenzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
SMILESCCc1ccc(CN2CCC(CN(C(=O)OCc3ccccc3)c3ccc(N4CCOCC4)c(F)c3)CC2)cc1
InChIInChI=1S/C33H40FN3O3/c1-2-26-8-10-27(11-9-26)23-35-16-14-28(15-17-35)24-37(33(38)40-25-29-6-4-3-5-7-29)30-12-13-32(31(34)22-30)36-18-20-39-21-19-36/h3-13,22,28H,2,14-21,23-25H2,1H3
InChIKeyVRFXLVASKYLPND-UHFFFAOYSA-N
MW545.70 g/mol
LogP6.28
Rot. Bonds9

About benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate

benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (PubChem CID 70334634) has the molecular formula C33H40FN3O3 and a molecular weight of 545.70 g/mol. Its IUPAC name is benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
PubChem CID70334634
Molecular FormulaC33H40FN3O3
Molecular Weight545.70 g/mol
Exact Mass545.31
IUPAC Namebenzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
SMILESCCc1ccc(CN2CCC(CN(C(=O)OCc3ccccc3)c3ccc(N4CCOCC4)c(F)c3)CC2)cc1
InChIInChI=1S/C33H40FN3O3/c1-2-26-8-10-27(11-9-26)23-35-16-14-28(15-17-35)24-37(33(38)40-25-29-6-4-3-5-7-29)30-12-13-32(31(34)22-30)36-18-20-39-21-19-36/h3-13,22,28H,2,14-21,23-25H2,1H3
InChIKeyVRFXLVASKYLPND-UHFFFAOYSA-N
XLogP6.28
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate with MolForge

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Related Compounds

N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pentanamide
CID 11691757
benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 11961359
N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 11671453
N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-2-methylbenzamide
CID 67302677
N,1-bis[(4-chlorophenyl)methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 11671255
N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-3-methoxybenzamide
CID 67302771
N-[1-[N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3-fluoro-4-morpholin-4-ylanilino]-1-oxopropan-2-yl]benzamide
CID 67302476
N-[[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)-1,2-oxazole-5-carboxamide
CID 67307588
N-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxan-4-ylmethyl)-1-(quinolin-2-ylmethyl)piperidine-4-carboxamide
CID 11706607
benzyl 3-(3-fluoro-4-morpholin-4-ylphenyl)propanoate
CID 145192081
thiophen-2-yl N-(3-fluoro-4-morpholin-4-ylphenyl)-N-[[3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 129158799
ethylbenzene;3-fluoro-4-morpholin-4-ylbenzaldehyde;methanol
CID 142383850

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The IUPAC name of benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate (CID 70334634) is benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate.
What is the SMILES notation for benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The canonical SMILES for benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is CCc1ccc(CN2CCC(CN(C(=O)OCc3ccccc3)c3ccc(N4CCOCC4)c(F)c3)CC2)cc1.
What is the InChIKey of benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
The InChIKey is VRFXLVASKYLPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O3/c1-2-26-8-10-27(11-9-26)23-35-16-14-28(15-17-35)24-37(33(38)40-25-29-6-4-3-5-7-29)30-12-13-32(31(34)22-30)36-18-20-39-21-19-36/h3-13,22,28H,2,14-21,23-25H2,1H3.
What are the key properties of benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate?
benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate has a molecular weight of 545.70 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate is sourced from PubChem (CID 70334634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).