N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide

C24H29ClN2O — CID 155697303

IUPACN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C24H29ClN2O/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-21-6-4-20(5-7-21)26-15-28/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28)
InChIKeyLZIIVLXREBMBIU-UHFFFAOYSA-N
MW396.96 g/mol
LogP6.76
Rot. Bonds5

About N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide

N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide (PubChem CID 155697303) has the molecular formula C24H29ClN2O and a molecular weight of 396.96 g/mol. Its IUPAC name is N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide
PubChem CID155697303
Molecular FormulaC24H29ClN2O
Molecular Weight396.96 g/mol
Exact Mass396.20
IUPAC NameN-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC=O)cc3)c(Cl)c1)C2
InChIInChI=1S/C24H29ClN2O/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-21-6-4-20(5-7-21)26-15-28/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28)
InChIKeyLZIIVLXREBMBIU-UHFFFAOYSA-N
XLogP6.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde;1-N-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-propan-2-yl-5-(trifluoromethyl)benzene-1,3-diamine;ethane
CID 155696898
N-[4-(1-adamantyl)-2-chlorophenyl]acetamide
CID 2853147
N-benzyl-4-[bis[4-(dimethylamino)phenyl]methyl]-2-chloroaniline
CID 54022484
4-N-(2-chlorophenyl)benzene-1,4-diamine;N-methyl-4-[[4-(methylamino)phenyl]methyl]aniline
CID 89768752
N-[2-chloro-4-[2-(3-chloro-4-formamidophenyl)propan-2-yl]phenyl]formamide
CID 140098196
N-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]-1-aminocyclopropane-1-carboxamide
CID 155133601
1-N'-[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]-1-N-methylcyclopropane-1,1-dicarboxamide
CID 155133605
4-N-[4-(1-adamantyl)-2-chlorophenyl]benzene-1,4-diamine
CID 155133742
4-N-[4-(1-adamantyl)-2-chlorophenyl]-4-N-methylbenzene-1,4-diamine
CID 155133945
4-(1-adamantyl)-2-chloro-N-(4-methylphenyl)aniline
CID 155134013
1-N'-[4-[2-chloro-4-(1-tricyclo[3.3.1.03,7]nonanyl)anilino]phenyl]-1-N-methylcyclopropane-1,1-dicarboxamide
CID 155134055
N-[2-chloro-4-(3,5-dimethyl-1-adamantyl)phenyl]acetamide
CID 155134166

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide?
The IUPAC name of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide (CID 155697303) is N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide.
What is the SMILES notation for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide?
The canonical SMILES for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc(NC=O)cc3)c(Cl)c1)C2.
What is the InChIKey of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide?
The InChIKey is LZIIVLXREBMBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O/c1-16-9-17-11-18(10-16)14-24(2,13-17)19-3-8-23(22(25)12-19)27-21-6-4-20(5-7-21)26-15-28/h3-8,12,15-18,27H,9-11,13-14H2,1-2H3,(H,26,28).
What are the key properties of N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide?
N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide has a molecular weight of 396.96 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]formamide is sourced from PubChem (CID 155697303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).