benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate

C29H26N3O2+ — CID 102217709

IUPACbenzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
SMILESCC[n+]1c(-c2ccccc2)c2cc(NC(=O)OCc3ccccc3)ccc2c2ccc(N)cc21
InChIInChI=1S/C29H25N3O2/c1-2-32-27-17-22(30)13-15-25(27)24-16-14-23(18-26(24)28(32)21-11-7-4-8-12-21)31-29(33)34-19-20-9-5-3-6-10-20/h3-18,30H,2,19H2,1H3,(H,31,33)/p+1
InChIKeyLCVUNTXFZQMPCD-UHFFFAOYSA-O
MW448.55 g/mol
LogP6.30
Rot. Bonds5

About benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate

benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate (PubChem CID 102217709) has the molecular formula C29H26N3O2+ and a molecular weight of 448.55 g/mol. Its IUPAC name is benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
PubChem CID102217709
Molecular FormulaC29H26N3O2+
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Namebenzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
SMILESCC[n+]1c(-c2ccccc2)c2cc(NC(=O)OCc3ccccc3)ccc2c2ccc(N)cc21
InChIInChI=1S/C29H25N3O2/c1-2-32-27-17-22(30)13-15-25(27)24-16-14-23(18-26(24)28(32)21-11-7-4-8-12-21)31-29(33)34-19-20-9-5-3-6-10-20/h3-18,30H,2,19H2,1H3,(H,31,33)/p+1
InChIKeyLCVUNTXFZQMPCD-UHFFFAOYSA-O
XLogP6.30
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.30
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

[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;hydrochloride
CID 11640676
5-ethyl-6-phenylphenanthridin-5-ium-3,8-diamine;hydrazinylideneazanide
CID 171374493
(4,5-dimethoxy-2-nitrophenyl)methyl N-[3-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]carbamate;3,3,3-trifluoropropanoate
CID 71609429
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740
ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
CID 24841100
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-[3-amino-5-(3-aminophenyl)phenyl]carbamate
CID 68788391
1-[(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]-3-[3-[[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]carbamoylamino]-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;tris(2,2,2-trifluoroacetic acid)
CID 11700868
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
6-(3,8-diamino-6-phenylphenanthridin-5-ium-5-yl)-N-(3-methylbut-3-enyl)hexanamide
CID 145074565
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-(4-acetylphenyl)carbamate
CID 2994007

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate?
The IUPAC name of benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate (CID 102217709) is benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate.
What is the SMILES notation for benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate?
The canonical SMILES for benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate is CC[n+]1c(-c2ccccc2)c2cc(NC(=O)OCc3ccccc3)ccc2c2ccc(N)cc21.
What is the InChIKey of benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate?
The InChIKey is LCVUNTXFZQMPCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25N3O2/c1-2-32-27-17-22(30)13-15-25(27)24-16-14-23(18-26(24)28(32)21-11-7-4-8-12-21)31-29(33)34-19-20-9-5-3-6-10-20/h3-18,30H,2,19H2,1H3,(H,31,33)/p+1.
What are the key properties of benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate?
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate has a molecular weight of 448.55 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate is sourced from PubChem (CID 102217709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).