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

C38H44N4O3 — CID 44529052

IUPACN-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESC=CCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCC(N)=O)c2c1CCCC2
InChIInChI=1S/C38H44N4O3/c1-2-7-32-24-35(37(45-26-36(40)43)34-9-4-3-8-33(32)34)30-18-22-42(23-19-30)21-6-5-20-41-38(44)31-16-14-29(15-17-31)28-12-10-27(25-39)11-13-28/h2,10-17,24,30H,1,3-9,18-23,26H2,(H2,40,43)(H,41,44)
InChIKeyDSNFATNYGKVXFK-UHFFFAOYSA-N
MW604.80 g/mol
LogP6.09
Rot. Bonds13

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

N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (PubChem CID 44529052) has the molecular formula C38H44N4O3 and a molecular weight of 604.80 g/mol. Its IUPAC name is N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-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)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
PubChem CID44529052
Molecular FormulaC38H44N4O3
Molecular Weight604.80 g/mol
Exact Mass604.34
IUPAC NameN-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide
SMILESC=CCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCC(N)=O)c2c1CCCC2
InChIInChI=1S/C38H44N4O3/c1-2-7-32-24-35(37(45-26-36(40)43)34-9-4-3-8-33(32)34)30-18-22-42(23-19-30)21-6-5-20-41-38(44)31-16-14-29(15-17-31)28-12-10-27(25-39)11-13-28/h2,10-17,24,30H,1,3-9,18-23,26H2,(H2,40,43)(H,41,44)
InChIKeyDSNFATNYGKVXFK-UHFFFAOYSA-N
XLogP6.09
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-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)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide (CID 44529052) is N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-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)-4-prop-2-enyl-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)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is C=CCc1cc(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(OCC(N)=O)c2c1CCCC2.
What is the InChIKey of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
The InChIKey is DSNFATNYGKVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O3/c1-2-7-32-24-35(37(45-26-36(40)43)34-9-4-3-8-33(32)34)30-18-22-42(23-19-30)21-6-5-20-41-38(44)31-16-14-29(15-17-31)28-12-10-27(25-39)11-13-28/h2,10-17,24,30H,1,3-9,18-23,26H2,(H2,40,43)(H,41,44).
What are the key properties of N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide?
N-[4-[4-[1-(2-amino-2-oxoethoxy)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide has a molecular weight of 604.80 g/mol, XLogP of 6.09, 13 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)-4-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-cyanophenyl)benzamide is sourced from PubChem (CID 44529052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).