N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C29H31N3O2 — CID 52544578

IUPACN-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-22-28(23(2)31(3)30-22)18-19-29(33)32(26-12-8-5-9-13-26)20-24-14-16-27(17-15-24)34-21-25-10-6-4-7-11-25/h4-17H,18-21H2,1-3H3
InChIKeyJSSUWUUWKVYJSW-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.78
Rot. Bonds9

About N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 52544578) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID52544578
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC NameN-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C29H31N3O2/c1-22-28(23(2)31(3)30-22)18-19-29(33)32(26-12-8-5-9-13-26)20-24-14-16-27(17-15-24)34-21-25-10-6-4-7-11-25/h4-17H,18-21H2,1-3H3
InChIKeyJSSUWUUWKVYJSW-UHFFFAOYSA-N
XLogP5.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 52544578) is N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)N(Cc1ccc(OCc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is JSSUWUUWKVYJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-22-28(23(2)31(3)30-22)18-19-29(33)32(26-12-8-5-9-13-26)20-24-14-16-27(17-15-24)34-21-25-10-6-4-7-11-25/h4-17H,18-21H2,1-3H3.
What are the key properties of N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 453.59 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[(4-phenylmethoxyphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 52544578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).