carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid

C21H24CeN3O5 — CID 166047648

IUPACcarbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid
SMILESCOc1cc(Nc2ccc3ccccc3c2[N+](=O)[O-])ccc1NC(=O)O.[CH3-].[CH3-].[CH3-].[Ce+3]
InChIInChI=1S/C18H15N3O5.3CH3.Ce/c1-26-16-10-12(7-9-14(16)20-18(22)23)19-15-8-6-11-4-2-3-5-13(11)17(15)21(24)25;;;;/h2-10,19-20H,1H3,(H,22,23);3*1H3;/q;3*-1;+3
InChIKeySPJPUAXILHOJOE-UHFFFAOYSA-N
MW538.56 g/mol
LogP5.94
Rot. Bonds5

About carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid

carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid (PubChem CID 166047648) has the molecular formula C21H24CeN3O5 and a molecular weight of 538.56 g/mol. Its IUPAC name is carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Namecarbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid
PubChem CID166047648
Molecular FormulaC21H24CeN3O5
Molecular Weight538.56 g/mol
Exact Mass538.08
IUPAC Namecarbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid
SMILESCOc1cc(Nc2ccc3ccccc3c2[N+](=O)[O-])ccc1NC(=O)O.[CH3-].[CH3-].[CH3-].[Ce+3]
InChIInChI=1S/C18H15N3O5.3CH3.Ce/c1-26-16-10-12(7-9-14(16)20-18(22)23)19-15-8-6-11-4-2-3-5-13(11)17(15)21(24)25;;;;/h2-10,19-20H,1H3,(H,22,23);3*1H3;/q;3*-1;+3
InChIKeySPJPUAXILHOJOE-UHFFFAOYSA-N
XLogP5.94
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-(4-anilino-2-methoxyphenyl)-3-methylurea
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N-(2-methoxy-4-methylphenyl)naphthalene-1-carboxamide
CID 66596351
(2R)-N-(2-methoxy-4-nitrophenyl)-2-naphthalen-1-yloxypropanamide
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4-benzamido-N-(2-methoxy-4-nitrophenyl)benzamide
CID 17153277
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
N-(3,4-dimethoxyphenyl)-2-(naphthalen-1-ylamino)acetamide
CID 9082418
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
2-[4-(3,4-dimethoxyanilino)quinolin-2-yl]acetic acid
CID 110435485

Frequently Asked Questions

What is the IUPAC name of carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid?
The IUPAC name of carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid (CID 166047648) is carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid?
The canonical SMILES for carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid is COc1cc(Nc2ccc3ccccc3c2[N+](=O)[O-])ccc1NC(=O)O.[CH3-].[CH3-].[CH3-].[Ce+3].
What is the InChIKey of carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid?
The InChIKey is SPJPUAXILHOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5.3CH3.Ce/c1-26-16-10-12(7-9-14(16)20-18(22)23)19-15-8-6-11-4-2-3-5-13(11)17(15)21(24)25;;;;/h2-10,19-20H,1H3,(H,22,23);3*1H3;/q;3*-1;+3.
What are the key properties of carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid?
carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid has a molecular weight of 538.56 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cerium(3+);[2-methoxy-4-[(1-nitronaphthalen-2-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 166047648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).