ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate

C23H22N3O2+ — CID 24841100

IUPACethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c3ccccc3c(-c3ccc(N)cc3)[n+](C)c2c1
InChIInChI=1S/C23H21N3O2/c1-3-28-23(27)25-17-12-13-19-18-6-4-5-7-20(18)22(26(2)21(19)14-17)15-8-10-16(24)11-9-15/h4-14H,3H2,1-2H3,(H2,24,25,27)/p+1
InChIKeyLQRXJDSNTVYLBL-UHFFFAOYSA-O
MW372.45 g/mol
LogP4.64
Rot. Bonds3

About ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate

ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate (PubChem CID 24841100) has the molecular formula C23H22N3O2+ and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
PubChem CID24841100
Molecular FormulaC23H22N3O2+
Molecular Weight372.45 g/mol
Exact Mass372.17
IUPAC Nameethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
SMILESCCOC(=O)Nc1ccc2c3ccccc3c(-c3ccc(N)cc3)[n+](C)c2c1
InChIInChI=1S/C23H21N3O2/c1-3-28-23(27)25-17-12-13-19-18-6-4-5-7-20(18)22(26(2)21(19)14-17)15-8-10-16(24)11-9-15/h4-14H,3H2,1-2H3,(H2,24,25,27)/p+1
InChIKeyLQRXJDSNTVYLBL-UHFFFAOYSA-O
XLogP4.64
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

ethyl N-[5-methyl-6-(4-nitrophenyl)phenanthridin-5-ium-2-yl]carbamate
CID 166612172
N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride
CID 24841101
ethyl N-[6-[(4-aminophenyl)methyl]-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841060
ethyl N-[6-butyl-3-(ethoxycarbonylamino)-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841141
ethyl N-(5,6-dimethylphenanthridin-5-ium-8-yl)carbamate;methyl hydrogen sulfate
CID 24841175
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
CID 102217709
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
ethyl N-[3-[[4-(ethoxycarbonylamino)benzoyl]amino]phenyl]carbamate
CID 110178338
[3-(ethoxycarbonylamino)phenyl]carbamic acid
CID 12763081
ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
CID 154341354
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate?
The IUPAC name of ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate (CID 24841100) is ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate.
What is the SMILES notation for ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate?
The canonical SMILES for ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate is CCOC(=O)Nc1ccc2c3ccccc3c(-c3ccc(N)cc3)[n+](C)c2c1.
What is the InChIKey of ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate?
The InChIKey is LQRXJDSNTVYLBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21N3O2/c1-3-28-23(27)25-17-12-13-19-18-6-4-5-7-20(18)22(26(2)21(19)14-17)15-8-10-16(24)11-9-15/h4-14H,3H2,1-2H3,(H2,24,25,27)/p+1.
What are the key properties of ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate?
ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate has a molecular weight of 372.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate is sourced from PubChem (CID 24841100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).