4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide

C29H32N4O2 — CID 138481285

IUPAC4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide
SMILESCC(C)c1cccc(OCc2cc(-c3ccc(NC(=O)c4ccc(CN(C)C)cc4)cc3)n[nH]2)c1
InChIInChI=1S/C29H32N4O2/c1-20(2)24-6-5-7-27(16-24)35-19-26-17-28(32-31-26)22-12-14-25(15-13-22)30-29(34)23-10-8-21(9-11-23)18-33(3)4/h5-17,20H,18-19H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyWASYNQBBVBEONB-UHFFFAOYSA-N
MW468.60 g/mol
LogP6.09
Rot. Bonds9

About 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide

4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide (PubChem CID 138481285) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide
PubChem CID138481285
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Name4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide
SMILESCC(C)c1cccc(OCc2cc(-c3ccc(NC(=O)c4ccc(CN(C)C)cc4)cc3)n[nH]2)c1
InChIInChI=1S/C29H32N4O2/c1-20(2)24-6-5-7-27(16-24)35-19-26-17-28(32-31-26)22-12-14-25(15-13-22)30-29(34)23-10-8-21(9-11-23)18-33(3)4/h5-17,20H,18-19H2,1-4H3,(H,30,34)(H,31,32)
InChIKeyWASYNQBBVBEONB-UHFFFAOYSA-N
XLogP6.09
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(dimethylamino)methyl]-N-[4-[5-[(3-hydroxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 138481187
N-[4-[(dimethylamino)methyl]phenyl]-4-methylbenzamide
CID 37243297
N-[4-[(dimethylamino)methyl]phenyl]-4-iodobenzamide
CID 31416592
N-(4-iodophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176026
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 26586379
3-(4-ethoxyphenyl)-N-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856766
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-4-propan-2-ylbenzamide
CID 32943301
3-(2-amino-2-oxoethoxy)-N-(3-propan-2-ylphenyl)benzamide
CID 35704432
ethyl 3-[4-[(4-methylbenzoyl)amino]phenyl]-1H-pyrazole-5-carboxylate
CID 56675418
N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 49033929
methyl 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoate
CID 54326665
3-fluoro-N-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]benzamide
CID 110732565

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide (CID 138481285) is 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide is CC(C)c1cccc(OCc2cc(-c3ccc(NC(=O)c4ccc(CN(C)C)cc4)cc3)n[nH]2)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide?
The InChIKey is WASYNQBBVBEONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-20(2)24-6-5-7-27(16-24)35-19-26-17-28(32-31-26)22-12-14-25(15-13-22)30-29(34)23-10-8-21(9-11-23)18-33(3)4/h5-17,20H,18-19H2,1-4H3,(H,30,34)(H,31,32).
What are the key properties of 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide?
4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide has a molecular weight of 468.60 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[4-[5-[(3-propan-2-ylphenoxy)methyl]-1H-pyrazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 138481285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).