2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide

C27H34N4O4 — CID 163551931

IUPAC2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
SMILESCOc1cc(OC)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(N)=O)c1
InChIInChI=1S/C27H34N4O4/c1-18(2)12-25(21-14-22(34-3)16-23(15-21)35-4)30-27(33)24-13-19(17-31-11-5-10-29-31)6-7-20(24)8-9-26(28)32/h5-7,10-11,13-16,18,25H,8-9,12,17H2,1-4H3,(H2,28,32)(H,30,33)
InChIKeyFJUUFSGHGBTJCR-UHFFFAOYSA-N
MW478.59 g/mol
LogP3.88
Rot. Bonds12

About 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide

2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide (PubChem CID 163551931) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
PubChem CID163551931
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide
SMILESCOc1cc(OC)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(N)=O)c1
InChIInChI=1S/C27H34N4O4/c1-18(2)12-25(21-14-22(34-3)16-23(15-21)35-4)30-27(33)24-13-19(17-31-11-5-10-29-31)6-7-20(24)8-9-26(28)32/h5-7,10-11,13-16,18,25H,8-9,12,17H2,1-4H3,(H2,28,32)(H,30,33)
InChIKeyFJUUFSGHGBTJCR-UHFFFAOYSA-N
XLogP3.88
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 141063851
3-[2-[(3-methyl-1-phenylbutyl)carbamoyl]-4-(2-phenylethyl)phenyl]propanoic acid
CID 23017784
N-[1-(4-methoxyphenyl)propyl]-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 55532036
N-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]-5-(3-methoxyphenoxy)-2-(4-oxobutyl)benzamide
CID 142214166
2-butyl-N-[1-(3,5-dimethylphenyl)-3-methylbutyl]-5-phenylmethoxybenzamide
CID 142214087
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
(2R)-2-[[3-(pyrazol-1-ylmethyl)benzoyl]amino]pentanediamide
CID 70712301
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
1-(1-hydroxy-4-methylpentan-2-yl)-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
CID 111424876
3-[2-[[1-(4-ethylthiophen-2-yl)-3-methylbutyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016811
(2R)-2-amino-4-methyl-N-[4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 104902970
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 25404296

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide (CID 163551931) is 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide is COc1cc(OC)cc(C(CC(C)C)NC(=O)c2cc(Cn3cccn3)ccc2CCC(N)=O)c1.
What is the InChIKey of 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is FJUUFSGHGBTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-18(2)12-25(21-14-22(34-3)16-23(15-21)35-4)30-27(33)24-13-19(17-31-11-5-10-29-31)6-7-20(24)8-9-26(28)32/h5-7,10-11,13-16,18,25H,8-9,12,17H2,1-4H3,(H2,28,32)(H,30,33).
What are the key properties of 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide?
2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 478.59 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)-N-[1-(3,5-dimethoxyphenyl)-3-methylbutyl]-5-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 163551931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).