N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide

C27H27N3O3 — CID 55945915

IUPACN-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)C(Oc3ccccc3C#N)C(C)C)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-18(2)25(33-24-10-5-4-8-22(24)16-28)27(32)29-17-20-7-6-9-23(15-20)30-26(31)21-13-11-19(3)12-14-21/h4-15,18,25H,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyQBVJKZAFVNLAOK-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.84
Rot. Bonds8

About N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide

N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide (PubChem CID 55945915) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
PubChem CID55945915
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)C(Oc3ccccc3C#N)C(C)C)c2)cc1
InChIInChI=1S/C27H27N3O3/c1-18(2)25(33-24-10-5-4-8-22(24)16-28)27(32)29-17-20-7-6-9-23(15-20)30-26(31)21-13-11-19(3)12-14-21/h4-15,18,25H,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyQBVJKZAFVNLAOK-UHFFFAOYSA-N
XLogP4.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55947736
4-methyl-N-[3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]phenyl]benzamide;hydrochloride
CID 119740495
2-(2-cyanophenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methylbutanamide
CID 55930035
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55960042
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
CID 55946553
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
(2R)-2-(2-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 2565309
2-(2-cyanophenoxy)-3-methyl-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 55939515
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
CID 119298711
N-[3-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]phenyl]-4-methylbenzamide
CID 133396949
2-(2-cyanophenoxy)-3-methyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]butanamide
CID 55929736

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide (CID 55945915) is N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)C(Oc3ccccc3C#N)C(C)C)c2)cc1.
What is the InChIKey of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide?
The InChIKey is QBVJKZAFVNLAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18(2)25(33-24-10-5-4-8-22(24)16-28)27(32)29-17-20-7-6-9-23(15-20)30-26(31)21-13-11-19(3)12-14-21/h4-15,18,25H,17H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide?
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 55945915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).