N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide

C37H35N3O3 — CID 72723897

IUPACN-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide
SMILESCOc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)c2cccc(NC(=O)Cc3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C37H35N3O3/c1-43-35-25-31(28-8-3-2-4-9-28)16-17-33(35)26-39-18-20-40(21-19-39)37(42)32-12-7-13-34(24-32)38-36(41)23-27-14-15-29-10-5-6-11-30(29)22-27/h2-17,22,24-25H,18-21,23,26H2,1H3,(H,38,41)
InChIKeyBCCLSJIQQDVDCR-UHFFFAOYSA-N
MW569.71 g/mol
LogP6.65
Rot. Bonds8

About N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide

N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide (PubChem CID 72723897) has the molecular formula C37H35N3O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide.

Molecular Properties

Compound NameN-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide
PubChem CID72723897
Molecular FormulaC37H35N3O3
Molecular Weight569.71 g/mol
Exact Mass569.27
IUPAC NameN-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide
SMILESCOc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)c2cccc(NC(=O)Cc3ccc4ccccc4c3)c2)CC1
InChIInChI=1S/C37H35N3O3/c1-43-35-25-31(28-8-3-2-4-9-28)16-17-33(35)26-39-18-20-40(21-19-39)37(42)32-12-7-13-34(24-32)38-36(41)23-27-14-15-29-10-5-6-11-30(29)22-27/h2-17,22,24-25H,18-21,23,26H2,1H3,(H,38,41)
InChIKeyBCCLSJIQQDVDCR-UHFFFAOYSA-N
XLogP6.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide?
The IUPAC name of N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide (CID 72723897) is N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide.
What is the SMILES notation for N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide?
The canonical SMILES for N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide is COc1cc(-c2ccccc2)ccc1CN1CCN(C(=O)c2cccc(NC(=O)Cc3ccc4ccccc4c3)c2)CC1.
What is the InChIKey of N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide?
The InChIKey is BCCLSJIQQDVDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O3/c1-43-35-25-31(28-8-3-2-4-9-28)16-17-33(35)26-39-18-20-40(21-19-39)37(42)32-12-7-13-34(24-32)38-36(41)23-27-14-15-29-10-5-6-11-30(29)22-27/h2-17,22,24-25H,18-21,23,26H2,1H3,(H,38,41).
What are the key properties of N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide?
N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide has a molecular weight of 569.71 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-methoxy-4-phenylphenyl)methyl]piperazine-1-carbonyl]phenyl]-2-naphthalen-2-ylacetamide is sourced from PubChem (CID 72723897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).