N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide

C40H39N3O3 — CID 142122709

IUPACN-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide
SMILESO=C(Nc1ccc(N2CCC(C(C(=O)NCc3ccccc3)C3=CC=CCC=C3)CC2)cc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C40H39N3O3/c44-39(36-19-11-12-20-37(36)46-35-17-9-4-10-18-35)42-33-21-23-34(24-22-33)43-27-25-32(26-28-43)38(31-15-7-1-2-8-16-31)40(45)41-29-30-13-5-3-6-14-30/h1,3-24,32,38H,2,25-29H2,(H,41,45)(H,42,44)
InChIKeyHYECUMLZNVUSKE-UHFFFAOYSA-N
MW609.77 g/mol
LogP8.32
Rot. Bonds10

About N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide

N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide (PubChem CID 142122709) has the molecular formula C40H39N3O3 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide
PubChem CID142122709
Molecular FormulaC40H39N3O3
Molecular Weight609.77 g/mol
Exact Mass609.30
IUPAC NameN-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide
SMILESO=C(Nc1ccc(N2CCC(C(C(=O)NCc3ccccc3)C3=CC=CCC=C3)CC2)cc1)c1ccccc1Oc1ccccc1
InChIInChI=1S/C40H39N3O3/c44-39(36-19-11-12-20-37(36)46-35-17-9-4-10-18-35)42-33-21-23-34(24-22-33)43-27-25-32(26-28-43)38(31-15-7-1-2-8-16-31)40(45)41-29-30-13-5-3-6-14-30/h1,3-24,32,38H,2,25-29H2,(H,41,45)(H,42,44)
InChIKeyHYECUMLZNVUSKE-UHFFFAOYSA-N
XLogP8.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 58787317
N-(4-morpholin-4-ylphenyl)-2-phenoxybenzamide
CID 8961117
2-[1-[4-[2-oxo-2-(2-phenoxyphenyl)ethyl]phenyl]piperidin-4-yl]-2-phenyl-N-propylacetamide
CID 58495955
2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 20773824
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide
CID 20773851
N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
CID 89016935
N-[1-(benzylamino)-1-oxopropan-2-yl]-2-phenoxybenzamide
CID 60571640
2-phenoxy-N-phenylbenzamide
CID 3402306
N-benzyl-2-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]oxybenzamide
CID 40790480
2-phenoxy-N-(4-phenylphenyl)benzamide
CID 7926007
2-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960710
N-(4-acetylphenyl)-2-phenoxybenzamide
CID 2476949

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide?
The IUPAC name of N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide (CID 142122709) is N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide.
What is the SMILES notation for N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide?
The canonical SMILES for N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide is O=C(Nc1ccc(N2CCC(C(C(=O)NCc3ccccc3)C3=CC=CCC=C3)CC2)cc1)c1ccccc1Oc1ccccc1.
What is the InChIKey of N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide?
The InChIKey is HYECUMLZNVUSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O3/c44-39(36-19-11-12-20-37(36)46-35-17-9-4-10-18-35)42-33-21-23-34(24-22-33)43-27-25-32(26-28-43)38(31-15-7-1-2-8-16-31)40(45)41-29-30-13-5-3-6-14-30/h1,3-24,32,38H,2,25-29H2,(H,41,45)(H,42,44).
What are the key properties of N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide?
N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide has a molecular weight of 609.77 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(benzylamino)-1-cyclohepta-1,3,6-trien-1-yl-2-oxoethyl]piperidin-1-yl]phenyl]-2-phenoxybenzamide is sourced from PubChem (CID 142122709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).