N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide

C17H14Cl2N2O — CID 124744341

IUPACN-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide
SMILESNc1c(Cl)ccc(C(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)c1Cl
InChIInChI=1S/C17H14Cl2N2O/c18-12-6-5-10(14(19)15(12)20)17(22)21-16-11-7-8-3-1-2-4-9(8)13(11)16/h1-6,11,13,16H,7,20H2,(H,21,22)/t11-,13+,16-/m1/s1
InChIKeyZXDFZPHHRDLTNM-PVXIVEMSSA-N
MW333.22 g/mol
LogP3.64
Rot. Bonds2

About N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide

N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide (PubChem CID 124744341) has the molecular formula C17H14Cl2N2O and a molecular weight of 333.22 g/mol. Its IUPAC name is N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide
PubChem CID124744341
Molecular FormulaC17H14Cl2N2O
Molecular Weight333.22 g/mol
Exact Mass332.05
IUPAC NameN-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide
SMILESNc1c(Cl)ccc(C(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)c1Cl
InChIInChI=1S/C17H14Cl2N2O/c18-12-6-5-10(14(19)15(12)20)17(22)21-16-11-7-8-3-1-2-4-9(8)13(11)16/h1-6,11,13,16H,7,20H2,(H,21,22)/t11-,13+,16-/m1/s1
InChIKeyZXDFZPHHRDLTNM-PVXIVEMSSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
CID 98556741
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
CID 124846643
N-[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 154867397
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-7-aminoheptanamide;hydrochloride
CID 119822531
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
(1R,2S)-2-N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1-N-cyclopropylcyclohex-4-ene-1,2-dicarboxamide
CID 129359194
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119822559
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
2-chloro-N-(2-chloro-2,3-dihydro-1H-inden-1-yl)benzamide
CID 114302135

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide?
The IUPAC name of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide (CID 124744341) is N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide?
The canonical SMILES for N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide is Nc1c(Cl)ccc(C(=O)N[C@@H]2[C@@H]3Cc4ccccc4[C@@H]32)c1Cl.
What is the InChIKey of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide?
The InChIKey is ZXDFZPHHRDLTNM-PVXIVEMSSA-N. The full InChI is InChI=1S/C17H14Cl2N2O/c18-12-6-5-10(14(19)15(12)20)17(22)21-16-11-7-8-3-1-2-4-9(8)13(11)16/h1-6,11,13,16H,7,20H2,(H,21,22)/t11-,13+,16-/m1/s1.
What are the key properties of N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide?
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide has a molecular weight of 333.22 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide is sourced from PubChem (CID 124744341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).