2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine

C26H27N5O5 — CID 67623521

IUPAC2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
SMILESCC(N=C(N)N)c1ccc(OCCC2Oc3ccccc3N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C26H27N5O5/c1-17(29-26(27)28)19-9-11-21(12-10-19)35-14-13-24-25(32)30(22-7-2-3-8-23(22)36-24)16-18-5-4-6-20(15-18)31(33)34/h2-12,15,17,24H,13-14,16H2,1H3,(H4,27,28,29)
InChIKeyGYWCZWQMNZEHIP-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.69
Rot. Bonds9

About 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine

2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine (PubChem CID 67623521) has the molecular formula C26H27N5O5 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
PubChem CID67623521
Molecular FormulaC26H27N5O5
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
SMILESCC(N=C(N)N)c1ccc(OCCC2Oc3ccccc3N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C26H27N5O5/c1-17(29-26(27)28)19-9-11-21(12-10-19)35-14-13-24-25(32)30(22-7-2-3-8-23(22)36-24)16-18-5-4-6-20(15-18)31(33)34/h2-12,15,17,24H,13-14,16H2,1H3,(H4,27,28,29)
InChIKeyGYWCZWQMNZEHIP-UHFFFAOYSA-N
XLogP3.69
TPSA146.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 93052119
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[2-[4-[2-[7-nitro-4-[(4-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]carbamate
CID 154350767
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 54320407
2-(4-ethoxyphenyl)-4-[(3-nitrophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18591780
methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 126471940
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 29157917
(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 53326563
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110404908
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
methyl 2-[(2R)-3-oxo-4-(pyrimidin-2-ylmethyl)-1,4-benzoxazin-2-yl]acetate
CID 97197671

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
The IUPAC name of 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine (CID 67623521) is 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine.
What is the SMILES notation for 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
The canonical SMILES for 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine is CC(N=C(N)N)c1ccc(OCCC2Oc3ccccc3N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
The InChIKey is GYWCZWQMNZEHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O5/c1-17(29-26(27)28)19-9-11-21(12-10-19)35-14-13-24-25(32)30(22-7-2-3-8-23(22)36-24)16-18-5-4-6-20(15-18)31(33)34/h2-12,15,17,24H,13-14,16H2,1H3,(H4,27,28,29).
What are the key properties of 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine?
2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine has a molecular weight of 489.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[4-[(3-nitrophenyl)methyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine is sourced from PubChem (CID 67623521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).