1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea

C16H25N3O4 — CID 109388781

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)NCC(C)(C)C(O)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-10(2)14(20)16(4,5)9-17-15(21)18-12-7-6-8-13(11(12)3)19(22)23/h6-8,10,14,20H,9H2,1-5H3,(H2,17,18,21)
InChIKeyYQYDHKRTOYNYNI-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.07
Rot. Bonds6

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 109388781) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID109388781
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)NCC(C)(C)C(O)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-10(2)14(20)16(4,5)9-17-15(21)18-12-7-6-8-13(11(12)3)19(22)23/h6-8,10,14,20H,9H2,1-5H3,(H2,17,18,21)
InChIKeyYQYDHKRTOYNYNI-UHFFFAOYSA-N
XLogP3.07
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
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-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
CID 110016581
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
CID 126829883
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
(2R)-3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810953

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea (CID 109388781) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea is Cc1c(NC(=O)NCC(C)(C)C(O)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is YQYDHKRTOYNYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(2)14(20)16(4,5)9-17-15(21)18-12-7-6-8-13(11(12)3)19(22)23/h6-8,10,14,20H,9H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 323.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 109388781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).