1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea

C18H23N5O4 — CID 75398105

IUPAC1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1[nH]c(CN(C)C(=O)NCC2CCCO2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O4/c1-12-17(13-5-3-6-14(9-13)23(25)26)21-16(20-12)11-22(2)18(24)19-10-15-7-4-8-27-15/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyUMJBZQYJFSYICD-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.61
Rot. Bonds6

About 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea

1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 75398105) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID75398105
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1[nH]c(CN(C)C(=O)NCC2CCCO2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N5O4/c1-12-17(13-5-3-6-14(9-13)23(25)26)21-16(20-12)11-22(2)18(24)19-10-15-7-4-8-27-15/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyUMJBZQYJFSYICD-UHFFFAOYSA-N
XLogP2.61
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

trans-(1R,2R)-2-[methyl-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]amino]cyclohexan-1-ol
CID 124726680
N-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]cyclopropanamine
CID 60841957
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 966750
2-(3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 1318726
5-O-methyl 3-O-(oxolan-2-ylmethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 22898671
1-cyclopropyl-1-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9095064
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
hydroxy-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinyl]-bis(oxolan-2-ylmethoxy)phosphanium
CID 56626213
1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)urea
CID 119069577
2-[benzyl(methyl)amino]-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7389968
(2S)-2-[methyl-[(4-nitrophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97213864
4-methyl-N-[(E)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 92923703

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea (CID 75398105) is 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea is Cc1[nH]c(CN(C)C(=O)NCC2CCCO2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is UMJBZQYJFSYICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-12-17(13-5-3-6-14(9-13)23(25)26)21-16(20-12)11-22(2)18(24)19-10-15-7-4-8-27-15/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea?
1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 373.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[5-methyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]methyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 75398105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).