N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide

C26H29N3O3 — CID 69380498

IUPACN-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESCC(=O)N1C=C2C(CCN2c2ccc(NC(=O)c3ccc(COC4CCC4)cc3)cc2)C1
InChIInChI=1S/C26H29N3O3/c1-18(30)28-15-21-13-14-29(25(21)16-28)23-11-9-22(10-12-23)27-26(31)20-7-5-19(6-8-20)17-32-24-3-2-4-24/h5-12,16,21,24H,2-4,13-15,17H2,1H3,(H,27,31)
InChIKeyQRQQVYNNFYPHRN-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.54
Rot. Bonds6

About N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide

N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide (PubChem CID 69380498) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide.

Molecular Properties

Compound NameN-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide
PubChem CID69380498
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide
SMILESCC(=O)N1C=C2C(CCN2c2ccc(NC(=O)c3ccc(COC4CCC4)cc3)cc2)C1
InChIInChI=1S/C26H29N3O3/c1-18(30)28-15-21-13-14-29(25(21)16-28)23-11-9-22(10-12-23)27-26(31)20-7-5-19(6-8-20)17-32-24-3-2-4-24/h5-12,16,21,24H,2-4,13-15,17H2,1H3,(H,27,31)
InChIKeyQRQQVYNNFYPHRN-UHFFFAOYSA-N
XLogP4.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyclobutyloxymethyl)-N-(4-hydroxyphenyl)benzamide
CID 143182219
N-[4-[(3aR,6aR)-5-cyclopentyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558187
4-(aminomethyl)-N-[4-(cyclopentyloxymethyl)phenyl]benzamide
CID 119330109
N-[4-[(3aR,6aR)-5-(cyclopentylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558119
N-[4-[(6aR)-6a-methyl-5-(3-methylbutyl)-3,3a,4,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 163450748
N-[4-[(3aR,6aR)-5-(furan-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558110
N-[4-[(3aR,6aR)-5-[(1-oxidopyridin-1-ium-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558131
N-[4-[(3aR,6aR)-5-[(6-methoxy-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(cyclobutyloxymethyl)benzamide
CID 59558180
4-(cyclobutyloxymethyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]benzamide
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CID 119185944

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide?
The IUPAC name of N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide (CID 69380498) is N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide.
What is the SMILES notation for N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide?
The canonical SMILES for N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide is CC(=O)N1C=C2C(CCN2c2ccc(NC(=O)c3ccc(COC4CCC4)cc3)cc2)C1.
What is the InChIKey of N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide?
The InChIKey is QRQQVYNNFYPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18(30)28-15-21-13-14-29(25(21)16-28)23-11-9-22(10-12-23)27-26(31)20-7-5-19(6-8-20)17-32-24-3-2-4-24/h5-12,16,21,24H,2-4,13-15,17H2,1H3,(H,27,31).
What are the key properties of N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide?
N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide has a molecular weight of 431.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-acetyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-1-yl)phenyl]-4-(cyclobutyloxymethyl)benzamide is sourced from PubChem (CID 69380498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).