1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea

C20H27N3O4 — CID 7357059

IUPAC1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea
SMILESC[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3O4/c1-13(27-20-9-14-5-15(10-20)7-16(6-14)11-20)12-21-19(24)22-17-3-2-4-18(8-17)23(25)26/h2-4,8,13-16H,5-7,9-12H2,1H3,(H2,21,22,24)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyYIPKZEZYZAKLCZ-IVKJLDKCSA-N
MW373.45 g/mol
LogP4.09
Rot. Bonds6

About 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea

1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea (PubChem CID 7357059) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea
PubChem CID7357059
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea
SMILESC[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27N3O4/c1-13(27-20-9-14-5-15(10-20)7-16(6-14)11-20)12-21-19(24)22-17-3-2-4-18(8-17)23(25)26/h2-4,8,13-16H,5-7,9-12H2,1H3,(H2,21,22,24)/t13-,14?,15?,16?,20?/m0/s1
InChIKeyYIPKZEZYZAKLCZ-IVKJLDKCSA-N
XLogP4.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.09
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-[2-(dimethylamino)-3-methylbutyl]-3-(3-nitrophenyl)urea
CID 42939776
1-[2-(1-adamantyloxy)propyl]-3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]urea
CID 169343891
1-(cyclohexylmethyl)-3-(3-nitrophenyl)urea
CID 31772081
propan-2-yl 3-[(3-nitrophenyl)carbamoylamino]propanoate
CID 51244401
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9032282
1-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 38283759
1-[(2R)-1-methoxypropan-2-yl]-3-(3-nitrophenyl)urea
CID 27870478
1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
CID 31772940
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea (CID 7357059) is 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea is C[C@@H](CNC(=O)Nc1cccc([N+](=O)[O-])c1)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea?
The InChIKey is YIPKZEZYZAKLCZ-IVKJLDKCSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(27-20-9-14-5-15(10-20)7-16(6-14)11-20)12-21-19(24)22-17-3-2-4-18(8-17)23(25)26/h2-4,8,13-16H,5-7,9-12H2,1H3,(H2,21,22,24)/t13-,14?,15?,16?,20?/m0/s1.
What are the key properties of 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea?
1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea has a molecular weight of 373.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 7357059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).