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

C20H30N6O2+2 — CID 53310355

IUPAC[2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea
SMILESCCC[n+]1ccc(C(NC(N)=O)C(NC(N)=O)c2cc[n+](CCC)cc2)cc1
InChIInChI=1S/C20H28N6O2/c1-3-9-25-11-5-15(6-12-25)17(23-19(21)27)18(24-20(22)28)16-7-13-26(10-4-2)14-8-16/h5-8,11-14,17-18H,3-4,9-10H2,1-2H3,(H4-2,21,22,23,24,27,28)/p+2
InChIKeySUKRERKVYRVZAI-UHFFFAOYSA-P
MW386.50 g/mol
LogP1.20
Rot. Bonds9

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

[2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea (PubChem CID 53310355) has the molecular formula C20H30N6O2+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea.

Molecular Properties

Compound Name[2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea
PubChem CID53310355
Molecular FormulaC20H30N6O2+2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name[2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea
SMILESCCC[n+]1ccc(C(NC(N)=O)C(NC(N)=O)c2cc[n+](CCC)cc2)cc1
InChIInChI=1S/C20H28N6O2/c1-3-9-25-11-5-15(6-12-25)17(23-19(21)27)18(24-20(22)28)16-7-13-26(10-4-2)14-8-16/h5-8,11-14,17-18H,3-4,9-10H2,1-2H3,(H4-2,21,22,23,24,27,28)/p+2
InChIKeySUKRERKVYRVZAI-UHFFFAOYSA-P
XLogP1.20
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.20
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-ethylpyridin-1-ium-4-yl)ethyl]urea
CID 53310235
4-propan-2-yl-1-propylpyridin-1-ium
CID 69410070
(2R)-2-[(1-propylpyridin-1-ium-4-yl)amino]propanoic acid
CID 70397192
1-propylpyridin-1-ium-4-amine bromide
CID 13073422
[(1R,2R)-1-(carbamoylamino)-1-phenylpropan-2-yl]carbamic acid
CID 137464280
1-phenylbutylurea
CID 2852079
[(1R,2S)-2-hydroxy-1,2-diphenylethyl]urea
CID 11097193
1-[1-(3-aminopropyl)pyridin-1-ium-4-yl]ethanol
CID 20802811
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
2-(carbamoylamino)-2-phenyl-N-propylacetamide
CID 60723613
[(4R,5S)-5-(carbamoylamino)octan-4-yl]urea
CID 92527887
3-[4-[1-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 102572989

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea?
The IUPAC name of [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea (CID 53310355) is [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea.
What is the SMILES notation for [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea?
The canonical SMILES for [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea is CCC[n+]1ccc(C(NC(N)=O)C(NC(N)=O)c2cc[n+](CCC)cc2)cc1.
What is the InChIKey of [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea?
The InChIKey is SUKRERKVYRVZAI-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H28N6O2/c1-3-9-25-11-5-15(6-12-25)17(23-19(21)27)18(24-20(22)28)16-7-13-26(10-4-2)14-8-16/h5-8,11-14,17-18H,3-4,9-10H2,1-2H3,(H4-2,21,22,23,24,27,28)/p+2.
What are the key properties of [2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea?
[2-(carbamoylamino)-1,2-bis(1-propylpyridin-1-ium-4-yl)ethyl]urea has a molecular weight of 386.50 g/mol, XLogP of 1.20, 9 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-propylpyridin-1-ium-4-yl)ethyl]urea is sourced from PubChem (CID 53310355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).