1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea

C14H20N6O3 — CID 11848747

IUPAC1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea
SMILESN/C(=N\c1ccc(NC(=O)NC2CCCCC2)cc1)N[N+](=O)[O-]
InChIInChI=1S/C14H20N6O3/c15-13(19-20(22)23)16-11-6-8-12(9-7-11)18-14(21)17-10-4-2-1-3-5-10/h6-10H,1-5H2,(H3,15,16,19)(H2,17,18,21)
InChIKeyRYDANIOGNKFMKD-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea

1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea (PubChem CID 11848747) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea
PubChem CID11848747
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea
SMILESN/C(=N\c1ccc(NC(=O)NC2CCCCC2)cc1)N[N+](=O)[O-]
InChIInChI=1S/C14H20N6O3/c15-13(19-20(22)23)16-11-6-8-12(9-7-11)18-14(21)17-10-4-2-1-3-5-10/h6-10H,1-5H2,(H3,15,16,19)(H2,17,18,21)
InChIKeyRYDANIOGNKFMKD-UHFFFAOYSA-N
XLogP1.87
TPSA134.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(4-isocyanatophenyl)urea
CID 169354330
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
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CID 112980754
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(4-bromophenyl)-3-cycloheptylurea
CID 47132836
1-cyclohexyl-3-(4-cyclopentylphenyl)urea
CID 170179753
1-(4-bromo-3-nitrophenyl)-3-cyclohexylurea
CID 115766145
(1S,6S)-6-[[4-(cyclohexylcarbamoylamino)phenyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 7428617
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
1-cyclopentyl-3-(4-fluoro-3-nitrophenyl)urea
CID 107812710
1-[4-(1-aminoethyl)phenyl]-3-cyclobutylurea
CID 62414254

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea?
The IUPAC name of 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea (CID 11848747) is 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea?
The canonical SMILES for 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea is N/C(=N\c1ccc(NC(=O)NC2CCCCC2)cc1)N[N+](=O)[O-].
What is the InChIKey of 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea?
The InChIKey is RYDANIOGNKFMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c15-13(19-20(22)23)16-11-6-8-12(9-7-11)18-14(21)17-10-4-2-1-3-5-10/h6-10H,1-5H2,(H3,15,16,19)(H2,17,18,21).
What are the key properties of 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea?
1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea has a molecular weight of 320.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[amino(nitramido)methylidene]amino]phenyl]-3-cyclohexylurea is sourced from PubChem (CID 11848747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).