[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride

C23H22ClN5O2 — CID 11212730

IUPAC[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
SMILESCC[n+]1c(-c2ccccc2)c2cc(NC(N)=O)ccc2c2ccc(NC(N)=O)cc21.[Cl-]
InChIInChI=1S/C23H21N5O2.ClH/c1-2-28-20-13-16(27-23(25)30)9-11-18(20)17-10-8-15(26-22(24)29)12-19(17)21(28)14-6-4-3-5-7-14;/h3-13H,2H2,1H3,(H5,24,25,26,29,30);1H
InChIKeyQWBZYYCJPFKHFJ-UHFFFAOYSA-N
MW435.92 g/mol
LogP0.95
Rot. Bonds4

About [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride

[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride (PubChem CID 11212730) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride.

Molecular Properties

Compound Name[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
PubChem CID11212730
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
SMILESCC[n+]1c(-c2ccccc2)c2cc(NC(N)=O)ccc2c2ccc(NC(N)=O)cc21.[Cl-]
InChIInChI=1S/C23H21N5O2.ClH/c1-2-28-20-13-16(27-23(25)30)9-11-18(20)17-10-8-15(26-22(24)29)12-19(17)21(28)14-6-4-3-5-7-14;/h3-13H,2H2,1H3,(H5,24,25,26,29,30);1H
InChIKeyQWBZYYCJPFKHFJ-UHFFFAOYSA-N
XLogP0.95
TPSA114.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;hydrochloride
CID 11640676
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
CID 102217709
N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)-6-(2,5-dioxopyrrol-1-yl)hexanamide bromide
CID 161321437
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;mercury(2+);bromide
CID 67510032
CID 158293274
CID 158293274
3-[2-[3-[(3-carbamimidoylanilino)diazenyl]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]iminohydrazinyl]benzenecarboximidamide
CID 6297878
N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride
CID 24841101
ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
CID 24841100
ethanol;phenylurea
CID 158950745
5-[(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-9-yl)amino]-N-[4-[2-(4-methyl-2-pyridinyl)pyridin-1-ium-4-yl]butyl]-5-oxopentanimidate
CID 102251015
(2-phenylquinolin-6-yl)urea
CID 54532809
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565

Frequently Asked Questions

What is the IUPAC name of [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride?
The IUPAC name of [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride (CID 11212730) is [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride.
What is the SMILES notation for [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride?
The canonical SMILES for [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride is CC[n+]1c(-c2ccccc2)c2cc(NC(N)=O)ccc2c2ccc(NC(N)=O)cc21.[Cl-].
What is the InChIKey of [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride?
The InChIKey is QWBZYYCJPFKHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2.ClH/c1-2-28-20-13-16(27-23(25)30)9-11-18(20)17-10-8-15(26-22(24)29)12-19(17)21(28)14-6-4-3-5-7-14;/h3-13H,2H2,1H3,(H5,24,25,26,29,30);1H.
What are the key properties of [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride?
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride has a molecular weight of 435.92 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride is sourced from PubChem (CID 11212730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).