[2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea

C18H26N6O2+2 — CID 53310235

IUPAC[2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea
SMILESCC[n+]1ccc(C(NC(N)=O)C(NC(N)=O)c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C18H24N6O2/c1-3-23-9-5-13(6-10-23)15(21-17(19)25)16(22-18(20)26)14-7-11-24(4-2)12-8-14/h5-12,15-16H,3-4H2,1-2H3,(H4-2,19,20,21,22,25,26)/p+2
InChIKeyAQRWEOCNMWHIAI-UHFFFAOYSA-P
MW358.45 g/mol
LogP0.42
Rot. Bonds7

About [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea

[2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea (PubChem CID 53310235) has the molecular formula C18H26N6O2+2 and a molecular weight of 358.45 g/mol. Its IUPAC name is [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea.

Molecular Properties

Compound Name[2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea
PubChem CID53310235
Molecular FormulaC18H26N6O2+2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name[2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea
SMILESCC[n+]1ccc(C(NC(N)=O)C(NC(N)=O)c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C18H24N6O2/c1-3-23-9-5-13(6-10-23)15(21-17(19)25)16(22-18(20)26)14-7-11-24(4-2)12-8-14/h5-12,15-16H,3-4H2,1-2H3,(H4-2,19,20,21,22,25,26)/p+2
InChIKeyAQRWEOCNMWHIAI-UHFFFAOYSA-P
XLogP0.42
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea
CID 53310355
[(1R,2R)-1-(carbamoylamino)-1-phenylpropan-2-yl]carbamic acid
CID 137464280
[(1R,2S)-2-hydroxy-1,2-diphenylethyl]urea
CID 11097193
2-[4-(1-hydroxyethyl)pyridin-1-ium-1-yl]acetamide
CID 20802846
1-phenylbutylurea
CID 2852079
1-N-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]-2-methylpropyl]piperidine-1,4-dicarboxamide
CID 25469814
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
2-(carbamoylamino)-2-phenyl-N-propylacetamide
CID 60723613
4-amino-N-[2-(1-ethylpyridin-1-ium-4-yl)ethyl]benzamide
CID 145389532
N-[(1-ethylpyridin-1-ium-4-yl)methyl]-2-hydroxy-2,2-diphenylacetamide iodide
CID 10480010
2-N,4-N-bis(1-ethylpyridin-1-ium-4-yl)pentane-2,4-diimine
CID 118404855
1-(4-aminophenyl)ethylurea
CID 43298080

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea?
The IUPAC name of [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea (CID 53310235) is [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea.
What is the SMILES notation for [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea?
The canonical SMILES for [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea is CC[n+]1ccc(C(NC(N)=O)C(NC(N)=O)c2cc[n+](CC)cc2)cc1.
What is the InChIKey of [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea?
The InChIKey is AQRWEOCNMWHIAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H24N6O2/c1-3-23-9-5-13(6-10-23)15(21-17(19)25)16(22-18(20)26)14-7-11-24(4-2)12-8-14/h5-12,15-16H,3-4H2,1-2H3,(H4-2,19,20,21,22,25,26)/p+2.
What are the key properties of [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea?
[2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea has a molecular weight of 358.45 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-1,2-bis(1-ethylpyridin-1-ium-4-yl)ethyl]urea is sourced from PubChem (CID 53310235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).