formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C20H27N3O4 — CID 155878205

IUPACformic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)NC(=O)c1noc2c1CC(NCCc1ccccc1)CC2.O=CO
InChIInChI=1S/C19H25N3O2.CH2O2/c1-13(2)21-19(23)18-16-12-15(8-9-17(16)24-22-18)20-11-10-14-6-4-3-5-7-14;2-1-3/h3-7,13,15,20H,8-12H2,1-2H3,(H,21,23);1H,(H,2,3)
InChIKeyATNCCOWORNFSHX-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.20
Rot. Bonds6

About formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 155878205) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Nameformic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID155878205
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameformic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)NC(=O)c1noc2c1CC(NCCc1ccccc1)CC2.O=CO
InChIInChI=1S/C19H25N3O2.CH2O2/c1-13(2)21-19(23)18-16-12-15(8-9-17(16)24-22-18)20-11-10-14-6-4-3-5-7-14;2-1-3/h3-7,13,15,20H,8-12H2,1-2H3,(H,21,23);1H,(H,2,3)
InChIKeyATNCCOWORNFSHX-UHFFFAOYSA-N
XLogP2.20
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

5-benzamido-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155872314
(5R)-5-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056649
5-[(6-methyl-2-pyridinyl)methylamino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155876703
5-[(1-methylpyrazole-3-carbonyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871461
5-[(4-methyl-1,3-oxazole-5-carbonyl)amino]-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871324
N-(cyclopropylmethyl)-5-[(2-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155875836
(2S)-2-[(5,5-difluoro-6,7-dihydro-4H-1,2-benzoxazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 167914522
1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165215
1-methyl-N-(2-phenylethyl)-5-(propan-2-ylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165012
N-(cyclopropylmethyl)-5-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871127
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
N-[3-[(dimethylamino)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-2-phenylacetamide
CID 155878455

Frequently Asked Questions

What is the IUPAC name of formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 155878205) is formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)NC(=O)c1noc2c1CC(NCCc1ccccc1)CC2.O=CO.
What is the InChIKey of formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is ATNCCOWORNFSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.CH2O2/c1-13(2)21-19(23)18-16-12-15(8-9-17(16)24-22-18)20-11-10-14-6-4-3-5-7-14;2-1-3/h3-7,13,15,20H,8-12H2,1-2H3,(H,21,23);1H,(H,2,3).
What are the key properties of formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 373.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;5-(2-phenylethylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 155878205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).