N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide

C17H21ClN2O — CID 9060188

IUPACN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide
SMILESO=C(N/N=C1/CC[C@@H]2CCCC[C@H]2C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c18-15-8-5-13(6-9-15)17(21)20-19-16-10-7-12-3-1-2-4-14(12)11-16/h5-6,8-9,12,14H,1-4,7,10-11H2,(H,20,21)/b19-16-/t12-,14-/m0/s1
InChIKeyHXPKCOCKLRZTML-WCKBHSLRSA-N
MW304.82 g/mol
LogP4.42
Rot. Bonds2

About N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide

N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide (PubChem CID 9060188) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide
PubChem CID9060188
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC NameN-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide
SMILESO=C(N/N=C1/CC[C@@H]2CCCC[C@H]2C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c18-15-8-5-13(6-9-15)17(21)20-19-16-10-7-12-3-1-2-4-14(12)11-16/h5-6,8-9,12,14H,1-4,7,10-11H2,(H,20,21)/b19-16-/t12-,14-/m0/s1
InChIKeyHXPKCOCKLRZTML-WCKBHSLRSA-N
XLogP4.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(Z)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-methylbenzamide
CID 9175166
N-[(Z)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215377
N-[(Z)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-propan-2-yloxybenzamide
CID 9215380
N-[(E)-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233208
N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 9233201
N-[(Z)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]pyridine-3-carboxamide
CID 9059815
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-fluorobenzamide
CID 9235678
[(Z)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylideneamino]urea
CID 5358799
4-chloro-N-[(4-ethylcyclohexylidene)amino]benzamide
CID 5062315
4-[(2E)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 9012915
N'-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-N-(4-methylphenyl)oxamide
CID 9179917
ethyl (1R)-2-[(4-chlorobenzoyl)hydrazinylidene]cyclopentane-1-carboxylate
CID 129439843

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide (CID 9060188) is N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide is O=C(N/N=C1/CC[C@@H]2CCCC[C@H]2C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide?
The InChIKey is HXPKCOCKLRZTML-WCKBHSLRSA-N. The full InChI is InChI=1S/C17H21ClN2O/c18-15-8-5-13(6-9-15)17(21)20-19-16-10-7-12-3-1-2-4-14(12)11-16/h5-6,8-9,12,14H,1-4,7,10-11H2,(H,20,21)/b19-16-/t12-,14-/m0/s1.
What are the key properties of N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide?
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide has a molecular weight of 304.82 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-4-chlorobenzamide is sourced from PubChem (CID 9060188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).