N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

C35H40N4O3 — CID 10347903

IUPACN-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1
InChIInChI=1S/C35H40N4O3/c36-23-25-7-9-26(10-8-25)27-11-13-30(14-12-27)35(41)38-19-3-4-20-39-21-17-29(18-22-39)32-16-15-28-5-1-2-6-31(28)34(32)42-24-33(37)40/h7-16,29H,1-6,17-22,24H2,(H2,37,40)(H,38,41)
InChIKeyUIIYOZWFPVPIOZ-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.36
Rot. Bonds11

About N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 10347903) has the molecular formula C35H40N4O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
PubChem CID10347903
Molecular FormulaC35H40N4O3
Molecular Weight564.73 g/mol
Exact Mass564.31
IUPAC NameN-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1
InChIInChI=1S/C35H40N4O3/c36-23-25-7-9-26(10-8-25)27-11-13-30(14-12-27)35(41)38-19-3-4-20-39-21-17-29(18-22-39)32-16-15-28-5-1-2-6-31(28)34(32)42-24-33(37)40/h7-16,29H,1-6,17-22,24H2,(H2,37,40)(H,38,41)
InChIKeyUIIYOZWFPVPIOZ-UHFFFAOYSA-N
XLogP5.36
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 10347903) is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide.
What is the SMILES notation for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The canonical SMILES for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is N#Cc1ccc(-c2ccc(C(=O)NCCCCN3CCC(c4ccc5c(c4OCC(N)=O)CCCC5)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The InChIKey is UIIYOZWFPVPIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3/c36-23-25-7-9-26(10-8-25)27-11-13-30(14-12-27)35(41)38-19-3-4-20-39-21-17-29(18-22-39)32-16-15-28-5-1-2-6-31(28)34(32)42-24-33(37)40/h7-16,29H,1-6,17-22,24H2,(H2,37,40)(H,38,41).
What are the key properties of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 564.73 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 10347903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).