3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide

C20H25N3O3 — CID 45022544

IUPAC3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)N/N=C/c1ccccc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C20H25N3O3/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)17(24)22-21-10-15-5-3-4-6-16(15)23(25)26/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,22,24)/b21-10+
InChIKeyCOMRZXFLZRQCMV-UFFVCSGVSA-N
MW355.44 g/mol
LogP4.04
Rot. Bonds4

About 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide

3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide (PubChem CID 45022544) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide
PubChem CID45022544
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide
SMILESCC12CC3CC(C)(C1)CC(C(=O)N/N=C/c1ccccc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C20H25N3O3/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)17(24)22-21-10-15-5-3-4-6-16(15)23(25)26/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,22,24)/b21-10+
InChIKeyCOMRZXFLZRQCMV-UFFVCSGVSA-N
XLogP4.04
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(2-methoxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 110510524
3,5-dimethyl-N-[(E)-(2-propoxyphenyl)methylideneamino]adamantane-1-carboxamide
CID 110510634
N-[(2-hydroxyphenyl)methylideneamino]-3-methyladamantane-1-carboxamide
CID 171137430
N-[(4-hydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 171134360
(3R,5R)-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 136856659
(3R,5S)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dimethyladamantane-1-carboxamide
CID 135708248
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6219950
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
N-[(2-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 3093090
2,2-bis(4-methylphenyl)-N-[(2-nitrophenyl)methylideneamino]cyclopropane-1-carboxamide
CID 4611219
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide (CID 45022544) is 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide is CC12CC3CC(C)(C1)CC(C(=O)N/N=C/c1ccccc1[N+](=O)[O-])(C3)C2.
What is the InChIKey of 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
The InChIKey is COMRZXFLZRQCMV-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-18-7-14-8-19(2,11-18)13-20(9-14,12-18)17(24)22-21-10-15-5-3-4-6-16(15)23(25)26/h3-6,10,14H,7-9,11-13H2,1-2H3,(H,22,24)/b21-10+.
What are the key properties of 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide?
3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(E)-(2-nitrophenyl)methylideneamino]adamantane-1-carboxamide is sourced from PubChem (CID 45022544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).