N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide

C23H23N3O3 — CID 154875611

IUPACN-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2ccccc2)CC(NC(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C23H23N3O3/c1-2-21(27)24-15-23(16-8-4-3-5-9-16)13-17(14-23)25-22(28)12-19-18-10-6-7-11-20(18)29-26-19/h2-11,17H,1,12-15H2,(H,24,27)(H,25,28)
InChIKeyRVGYGNHQPIDBHP-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.89
Rot. Bonds7

About N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide

N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide (PubChem CID 154875611) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide
PubChem CID154875611
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCC1(c2ccccc2)CC(NC(=O)Cc2noc3ccccc23)C1
InChIInChI=1S/C23H23N3O3/c1-2-21(27)24-15-23(16-8-4-3-5-9-16)13-17(14-23)25-22(28)12-19-18-10-6-7-11-20(18)29-26-19/h2-11,17H,1,12-15H2,(H,24,27)(H,25,28)
InChIKeyRVGYGNHQPIDBHP-UHFFFAOYSA-N
XLogP2.89
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[[2-(1,2-benzoxazol-3-yl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449783
2-(1,2-benzoxazol-3-yl)-N-[2-(cyclohexylamino)-2-oxoethyl]acetamide
CID 71935457
3-phenyl-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]triazole-4-carboxamide
CID 167902241
2-(1,2-benzoxazol-3-yl)-N-(2-phenylcyclopropyl)acetamide
CID 86843710
2-(1,2-benzoxazol-3-yl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107302063
1-cyclopropyl-5-oxo-N-[3-phenyl-3-[(prop-2-enoylamino)methyl]cyclobutyl]pyrrolidine-3-carboxamide
CID 154875610
2-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)cyclohexyl]acetamide
CID 175642643
2-(1,2-benzoxazol-3-yl)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]acetamide
CID 95972417
2-(1,2-benzoxazol-3-yl)-N',N'-diphenylacetohydrazide
CID 47009947
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
N-[1-(aminomethyl)cyclopentyl]-2-(1,2-benzoxazol-3-yl)acetamide
CID 63888178
2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide (CID 154875611) is N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide is C=CC(=O)NCC1(c2ccccc2)CC(NC(=O)Cc2noc3ccccc23)C1.
What is the InChIKey of N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide?
The InChIKey is RVGYGNHQPIDBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-21(27)24-15-23(16-8-4-3-5-9-16)13-17(14-23)25-22(28)12-19-18-10-6-7-11-20(18)29-26-19/h2-11,17H,1,12-15H2,(H,24,27)(H,25,28).
What are the key properties of N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide?
N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-1-phenylcyclobutyl]methyl]prop-2-enamide is sourced from PubChem (CID 154875611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).