1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea

C17H20N4O3 — CID 25359858

IUPAC1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-13(14-7-3-2-4-8-14)20-17(22)19-12-11-18-15-9-5-6-10-16(15)21(23)24/h2-10,13,18H,11-12H2,1H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyVUSGXSIFUBNIDF-CYBMUJFWSA-N
MW328.37 g/mol
LogP3.07
Rot. Bonds7

About 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea

1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 25359858) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
PubChem CID25359858
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea
SMILESC[C@@H](NC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C17H20N4O3/c1-13(14-7-3-2-4-8-14)20-17(22)19-12-11-18-15-9-5-6-10-16(15)21(23)24/h2-10,13,18H,11-12H2,1H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyVUSGXSIFUBNIDF-CYBMUJFWSA-N
XLogP3.07
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-heptan-2-yl-3-[2-(2-nitroanilino)ethyl]urea
CID 43041790
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
3-methyl-2-[3-(2-nitroanilino)propanoylamino]butanoic acid
CID 119169891
(2S)-2-(carbamoylamino)-3-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 9278465
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-[(2R)-1-[2-(2-nitroanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 41275510
N-[2-(2-nitroanilino)ethyl]-3-phenylprop-2-ynamide
CID 11381305
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
1-cyclohexyl-3-[2-(2-nitroanilino)ethyl]urea
CID 47009180
2-methyl-1-(2-methylpropyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111178156
2-methyl-1-(3-methylbutyl)-3-[2-(2-nitroanilino)ethyl]guanidine
CID 110977745

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea (CID 25359858) is 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)NCCNc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is VUSGXSIFUBNIDF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-13(14-7-3-2-4-8-14)20-17(22)19-12-11-18-15-9-5-6-10-16(15)21(23)24/h2-10,13,18H,11-12H2,1H3,(H2,19,20,22)/t13-/m1/s1.
What are the key properties of 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea?
1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 328.37 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitroanilino)ethyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 25359858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).