N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide

C15H20Cl2INO — CID 142120865

IUPACN-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide
SMILESCCCCCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)I
InChIInChI=1S/C15H20Cl2INO/c1-3-4-5-6-11(2)19(15(18)20)10-12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10H2,1-2H3
InChIKeySTPZLZWMCGWPFP-UHFFFAOYSA-N
MW428.14 g/mol
LogP6.32
Rot. Bonds7

About N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide

N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide (PubChem CID 142120865) has the molecular formula C15H20Cl2INO and a molecular weight of 428.14 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide
PubChem CID142120865
Molecular FormulaC15H20Cl2INO
Molecular Weight428.14 g/mol
Exact Mass427.00
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide
SMILESCCCCCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)I
InChIInChI=1S/C15H20Cl2INO/c1-3-4-5-6-11(2)19(15(18)20)10-12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10H2,1-2H3
InChIKeySTPZLZWMCGWPFP-UHFFFAOYSA-N
XLogP6.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.14
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylpentanamide
CID 112792521
N-[(3,4-dichlorophenyl)methyl]-N-nonan-5-ylbutanamide
CID 71106725
2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 107904496
2-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylpropanamide
CID 43167904
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132735262
2-bromo-N-[(3,4-dichlorophenyl)methyl]-3-methyl-N-propan-2-ylbutanamide
CID 63463541
1,2-dichloro-4-(2-chlorononyl)benzene
CID 55223341
(2R)-2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propylbutanamide
CID 100596073
N-[(3,4-dichlorophenyl)methyl]-3-(ethylamino)-N-propan-2-ylbutanamide
CID 62837617
N-[(3,4-dichlorophenyl)methyl]-2-ethylnonanamide
CID 150273254
(2S)-2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylpentanamide
CID 61174614
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]butanamide
CID 100590790

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide (CID 142120865) is N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide is CCCCCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)I.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide?
The InChIKey is STPZLZWMCGWPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2INO/c1-3-4-5-6-11(2)19(15(18)20)10-12-7-8-13(16)14(17)9-12/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide?
N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide has a molecular weight of 428.14 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-heptan-2-ylcarbamoyl iodide is sourced from PubChem (CID 142120865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).