1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea

C17H25N3O4 — CID 109398812

IUPAC1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea
SMILESCCC(NC(=O)N(C)CC1CCCC1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-3-15(12-6-4-8-14(10-12)20(23)24)18-17(22)19(2)11-13-7-5-9-16(13)21/h4,6,8,10,13,15-16,21H,3,5,7,9,11H2,1-2H3,(H,18,22)
InChIKeyDUNYBIVEUHFMRE-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.85
Rot. Bonds6

About 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea (PubChem CID 109398812) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea.

Molecular Properties

Compound Name1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea
PubChem CID109398812
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea
SMILESCCC(NC(=O)N(C)CC1CCCC1O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-3-15(12-6-4-8-14(10-12)20(23)24)18-17(22)19(2)11-13-7-5-9-16(13)21/h4,6,8,10,13,15-16,21H,3,5,7,9,11H2,1-2H3,(H,18,22)
InChIKeyDUNYBIVEUHFMRE-UHFFFAOYSA-N
XLogP2.85
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.85
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-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 64929433
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 110003767
3-[1-(2,5-difluorophenyl)propyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110012598
3-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785906
4-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 106127516
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]urea
CID 109398796
4-hydroxy-N-[1-(3-nitrophenyl)propyl]benzamide
CID 11392415
2,2-dimethyl-N-[1-(3-nitrophenyl)propyl]cyclohexan-1-amine
CID 79867091
2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 103935771
(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378451
4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
CID 119342113

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea?
The IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea (CID 109398812) is 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea.
What is the SMILES notation for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea?
The canonical SMILES for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea is CCC(NC(=O)N(C)CC1CCCC1O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea?
The InChIKey is DUNYBIVEUHFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-15(12-6-4-8-14(10-12)20(23)24)18-17(22)19(2)11-13-7-5-9-16(13)21/h4,6,8,10,13,15-16,21H,3,5,7,9,11H2,1-2H3,(H,18,22).
What are the key properties of 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea?
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea has a molecular weight of 335.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea is sourced from PubChem (CID 109398812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).