1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea

C16H25N3O4 — CID 111107456

IUPAC1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)N(CCCO)CC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-12-13(7-5-8-14(12)19(22)23)17-15(21)18(9-6-10-20)11-16(2,3)4/h5,7-8,20H,6,9-11H2,1-4H3,(H,17,21)
InChIKeyMALUFTJHOKUKKC-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.17
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea

1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 111107456) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID111107456
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)N(CCCO)CC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O4/c1-12-13(7-5-8-14(12)19(22)23)17-15(21)18(9-6-10-20)11-16(2,3)4/h5,7-8,20H,6,9-11H2,1-4H3,(H,17,21)
InChIKeyMALUFTJHOKUKKC-UHFFFAOYSA-N
XLogP3.17
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.17
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-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
2,2-dimethyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 4927442
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 110906774
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 126797941
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea (CID 111107456) is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea is Cc1c(NC(=O)N(CCCO)CC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is MALUFTJHOKUKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-12-13(7-5-8-14(12)19(22)23)17-15(21)18(9-6-10-20)11-16(2,3)4/h5,7-8,20H,6,9-11H2,1-4H3,(H,17,21).
What are the key properties of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea?
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 323.39 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 111107456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).