1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea

C15H23N3O4 — CID 96562622

IUPAC1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
SMILESCOCC[C@H](C)NC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O4/c1-11(9-10-22-4)16-14(19)17-15(2,3)12-5-7-13(8-6-12)18(20)21/h5-8,11H,9-10H2,1-4H3,(H2,16,17,19)/t11-/m0/s1
InChIKeySIDGHQOPSFMSIG-NSHDSACASA-N
MW309.37 g/mol
LogP2.55
Rot. Bonds7

About 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea

1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea (PubChem CID 96562622) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
PubChem CID96562622
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea
SMILESCOCC[C@H](C)NC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O4/c1-11(9-10-22-4)16-14(19)17-15(2,3)12-5-7-13(8-6-12)18(20)21/h5-8,11H,9-10H2,1-4H3,(H2,16,17,19)/t11-/m0/s1
InChIKeySIDGHQOPSFMSIG-NSHDSACASA-N
XLogP2.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.55
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

2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
3-methyl-4-[2-(4-nitrophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 130408779
2-chloroethyl N-[2-(4-nitrophenyl)propan-2-yl]carbamate
CID 139316292
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
methyl 2,2-dimethoxy-2-(4-nitrophenyl)acetate
CID 11118640
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
2-amino-N-(4-methoxybutan-2-yl)-5-nitropyridine-3-carboxamide
CID 104587721

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea?
The IUPAC name of 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea (CID 96562622) is 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea?
The canonical SMILES for 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea is COCC[C@H](C)NC(=O)NC(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea?
The InChIKey is SIDGHQOPSFMSIG-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O4/c1-11(9-10-22-4)16-14(19)17-15(2,3)12-5-7-13(8-6-12)18(20)21/h5-8,11H,9-10H2,1-4H3,(H2,16,17,19)/t11-/m0/s1.
What are the key properties of 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea?
1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea has a molecular weight of 309.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methoxybutan-2-yl]-3-[2-(4-nitrophenyl)propan-2-yl]urea is sourced from PubChem (CID 96562622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).