1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea

C17H19N3O4 — CID 971988

IUPAC1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
SMILESCCOc1ccc([C@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O4/c1-3-24-16-9-7-13(8-10-16)12(2)18-17(21)19-14-5-4-6-15(11-14)20(22)23/h4-12H,3H2,1-2H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyGUAKNSCPEPFSFR-LBPRGKRZSA-N
MW329.36 g/mol
LogP3.88
Rot. Bonds6

About 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea

1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea (PubChem CID 971988) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
PubChem CID971988
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
SMILESCCOc1ccc([C@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H19N3O4/c1-3-24-16-9-7-13(8-10-16)12(2)18-17(21)19-14-5-4-6-15(11-14)20(22)23/h4-12H,3H2,1-2H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyGUAKNSCPEPFSFR-LBPRGKRZSA-N
XLogP3.88
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
(E)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 92676195
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
1-(4-ethoxyphenyl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 40637158
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea (CID 971988) is 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea is CCOc1ccc([C@H](C)NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea?
The InChIKey is GUAKNSCPEPFSFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-24-16-9-7-13(8-10-16)12(2)18-17(21)19-14-5-4-6-15(11-14)20(22)23/h4-12H,3H2,1-2H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea?
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea has a molecular weight of 329.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 971988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).