N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide

C16H21N3O — CID 28742334

IUPACN-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H21N3O/c1-19(2)14-7-5-12(6-8-14)16(20)18-17-15-10-11-3-4-13(15)9-11/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,18,20)/b17-15+/t11-,13+/m1/s1
InChIKeyWSPOVTPLKHUSIO-OIHRWXRTSA-N
MW271.36 g/mol
LogP2.66
Rot. Bonds3

About N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide

N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide (PubChem CID 28742334) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide
PubChem CID28742334
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C16H21N3O/c1-19(2)14-7-5-12(6-8-14)16(20)18-17-15-10-11-3-4-13(15)9-11/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,18,20)/b17-15+/t11-,13+/m1/s1
InChIKeyWSPOVTPLKHUSIO-OIHRWXRTSA-N
XLogP2.66
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylideneamino)-4-(dimethylamino)benzamide
CID 3343667
N-(2-bicyclo[2.2.1]heptanylideneamino)-4-methylbenzamide
CID 4141533
N-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-4-hydroxybenzamide
CID 129431579
N-(2-bicyclo[2.2.1]heptanylideneamino)-4-methoxybenzamide
CID 4251233
N-[[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4-dimethoxybenzamide
CID 129431197
N-[(Z)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-3-chlorobenzamide
CID 40554029
N-(2-bicyclo[2.2.1]heptanylideneamino)-3-methoxybenzamide
CID 4123679
N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]-3,4,5-trimethoxybenzamide
CID 7308879
N-[(Z)-[(1R,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-2-methoxybenzamide
CID 98289762
N,N'-bis[(Z)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]oxamide
CID 98829133
N-[(Z)-[(1R,4R)-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 98111329
N-[(E)-[(1S,4S)-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 98475772

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide?
The IUPAC name of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide (CID 28742334) is N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1.
What is the InChIKey of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide?
The InChIKey is WSPOVTPLKHUSIO-OIHRWXRTSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(2)14-7-5-12(6-8-14)16(20)18-17-15-10-11-3-4-13(15)9-11/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,18,20)/b17-15+/t11-,13+/m1/s1.
What are the key properties of N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide?
N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide has a molecular weight of 271.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1S,4R)-2-bicyclo[2.2.1]heptanylidene]amino]-4-(dimethylamino)benzamide is sourced from PubChem (CID 28742334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).