N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide

C23H31Cl2N3O — CID 20826650

IUPACN-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide
SMILES[C-]#[N+]C(C#N)c1cc(NC(=O)CCCCCCCCCCCCC)c(Cl)cc1Cl
InChIInChI=1S/C23H31Cl2N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(29)28-21-15-18(22(17-26)27-2)19(24)16-20(21)25/h15-16,22H,3-14H2,1H3,(H,28,29)
InChIKeyVPIHQUGHYICQJK-UHFFFAOYSA-N
MW436.43 g/mol
LogP8.12
Rot. Bonds14

About N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide

N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide (PubChem CID 20826650) has the molecular formula C23H31Cl2N3O and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide.

Molecular Properties

Compound NameN-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide
PubChem CID20826650
Molecular FormulaC23H31Cl2N3O
Molecular Weight436.43 g/mol
Exact Mass435.18
IUPAC NameN-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide
SMILES[C-]#[N+]C(C#N)c1cc(NC(=O)CCCCCCCCCCCCC)c(Cl)cc1Cl
InChIInChI=1S/C23H31Cl2N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(29)28-21-15-18(22(17-26)27-2)19(24)16-20(21)25/h15-16,22H,3-14H2,1H3,(H,28,29)
InChIKeyVPIHQUGHYICQJK-UHFFFAOYSA-N
XLogP8.12
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide?
The IUPAC name of N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide (CID 20826650) is N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide.
What is the SMILES notation for N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide?
The canonical SMILES for N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide is [C-]#[N+]C(C#N)c1cc(NC(=O)CCCCCCCCCCCCC)c(Cl)cc1Cl.
What is the InChIKey of N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide?
The InChIKey is VPIHQUGHYICQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(29)28-21-15-18(22(17-26)27-2)19(24)16-20(21)25/h15-16,22H,3-14H2,1H3,(H,28,29).
What are the key properties of N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide?
N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide has a molecular weight of 436.43 g/mol, XLogP of 8.12, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-5-[cyano(isocyano)methyl]phenyl]tetradecanamide is sourced from PubChem (CID 20826650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).