N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide

C31H33N3O3 — CID 22285734

IUPACN,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)n2nc(C)c(-c3ccccc3C=O)c2C)cc1
InChIInChI=1S/C31H33N3O3/c1-6-33(7-2)31(36)24-17-15-23(16-18-24)30(25-12-10-13-27(19-25)37-5)34-22(4)29(21(3)32-34)28-14-9-8-11-26(28)20-35/h8-20,30H,6-7H2,1-5H3
InChIKeyVZRVXKMSFIHEFW-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.11
Rot. Bonds9

About N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide

N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide (PubChem CID 22285734) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide
PubChem CID22285734
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC NameN,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)n2nc(C)c(-c3ccccc3C=O)c2C)cc1
InChIInChI=1S/C31H33N3O3/c1-6-33(7-2)31(36)24-17-15-23(16-18-24)30(25-12-10-13-27(19-25)37-5)34-22(4)29(21(3)32-34)28-14-9-8-11-26(28)20-35/h8-20,30H,6-7H2,1-5H3
InChIKeyVZRVXKMSFIHEFW-UHFFFAOYSA-N
XLogP6.11
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide
CID 58313276
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
N-(2-bromoethyl)-N-ethyl-3-methoxybenzamide
CID 80659973
[3-[[4-(diethylcarbamoyl)phenyl]-(4-ethylpiperazin-1-yl)methyl]phenyl] N-ethylcarbamate
CID 91007459
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192
N,N-diethyl-4-[(3-methoxyphenyl)-(4,5,5-trimethylpiperazin-2-yl)methyl]benzamide
CID 23447960
1-ethyl-4-(2-formylphenyl)-3-methylpyrazole-5-carboxylic acid
CID 89326072
ethyl 2-(N-[3-(diethylcarbamoyl)phenyl]-3-methoxyanilino)propanoate
CID 70116013
[3-[(4-benzylpiperazin-1-yl)-[4-(diethylcarbamoyl)phenyl]methyl]phenyl] N-methylcarbamate
CID 91059107
4-[(4-acetylpiperazin-1-yl)-phenylmethyl]-N,N-diethylbenzamide
CID 10691980
N-ethyl-3-iodo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 55593336

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide (CID 22285734) is N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide is CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)n2nc(C)c(-c3ccccc3C=O)c2C)cc1.
What is the InChIKey of N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide?
The InChIKey is VZRVXKMSFIHEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-6-33(7-2)31(36)24-17-15-23(16-18-24)30(25-12-10-13-27(19-25)37-5)34-22(4)29(21(3)32-34)28-14-9-8-11-26(28)20-35/h8-20,30H,6-7H2,1-5H3.
What are the key properties of N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide?
N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide has a molecular weight of 495.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[4-(2-formylphenyl)-3,5-dimethylpyrazol-1-yl]-(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 22285734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).