N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide

C21H25N3O3 — CID 52532633

IUPACN-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
SMILESO=C(CNC(=O)N[C@H]1CCCOc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C21H25N3O3/c25-20(22-13-12-16-7-2-1-3-8-16)15-23-21(26)24-18-10-6-14-27-19-11-5-4-9-17(18)19/h1-5,7-9,11,18H,6,10,12-15H2,(H,22,25)(H2,23,24,26)/t18-/m0/s1
InChIKeyZNONFTHQQZXHMB-SFHVURJKSA-N
MW367.45 g/mol
LogP2.56
Rot. Bonds6

About N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide

N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide (PubChem CID 52532633) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
PubChem CID52532633
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide
SMILESO=C(CNC(=O)N[C@H]1CCCOc2ccccc21)NCCc1ccccc1
InChIInChI=1S/C21H25N3O3/c25-20(22-13-12-16-7-2-1-3-8-16)15-23-21(26)24-18-10-6-14-27-19-11-5-4-9-17(18)19/h1-5,7-9,11,18H,6,10,12-15H2,(H,22,25)(H2,23,24,26)/t18-/m0/s1
InChIKeyZNONFTHQQZXHMB-SFHVURJKSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide with MolForge

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Related Compounds

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
2-[(2-methylcyclohexyl)carbamoylamino]-N-(2-phenylethyl)acetamide
CID 134003762
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913063
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94026794
1-benzyl-1-(2-hydroxyethyl)-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913070
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
1-[[(2R,3S)-2-tert-butyloxan-3-yl]methyl]-3-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]urea
CID 99809107
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide?
The IUPAC name of N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide (CID 52532633) is N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide is O=C(CNC(=O)N[C@H]1CCCOc2ccccc21)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide?
The InChIKey is ZNONFTHQQZXHMB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-20(22-13-12-16-7-2-1-3-8-16)15-23-21(26)24-18-10-6-14-27-19-11-5-4-9-17(18)19/h1-5,7-9,11,18H,6,10,12-15H2,(H,22,25)(H2,23,24,26)/t18-/m0/s1.
What are the key properties of N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide?
N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide has a molecular weight of 367.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoylamino]acetamide is sourced from PubChem (CID 52532633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).