2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide

C25H22N6O2 — CID 158190916

IUPAC2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide
SMILES[C-]#[N+]CN(C[N+]#[C-])C(=O)Cc1ccc(Cc2ccc(CC(=O)N(CC#N)CC#N)cc2)cc1
InChIInChI=1S/C25H22N6O2/c1-28-18-31(19-29-2)25(33)17-23-9-5-21(6-10-23)15-20-3-7-22(8-4-20)16-24(32)30(13-11-26)14-12-27/h3-10H,13-19H2
InChIKeyFQYIMAXLUPKNAS-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.82
Rot. Bonds10

About 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide

2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide (PubChem CID 158190916) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide
PubChem CID158190916
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide
SMILES[C-]#[N+]CN(C[N+]#[C-])C(=O)Cc1ccc(Cc2ccc(CC(=O)N(CC#N)CC#N)cc2)cc1
InChIInChI=1S/C25H22N6O2/c1-28-18-31(19-29-2)25(33)17-23-9-5-21(6-10-23)15-20-3-7-22(8-4-20)16-24(32)30(13-11-26)14-12-27/h3-10H,13-19H2
InChIKeyFQYIMAXLUPKNAS-UHFFFAOYSA-N
XLogP2.82
TPSA96.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[2-[cyanomethyl(ethyl)amino]-2-oxoethyl]phenyl]carbamate
CID 86859446
N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-N-propylacetamide
CID 61381684
N-(cyanomethyl)-N-ethyl-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86859490
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140
N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
CID 52832632
2-(4-cyanophenyl)-N-ethyl-N-propylacetamide
CID 62404728
N,N-bis(cyanomethyl)-2-phenoxyacetamide
CID 842502
N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
CID 80741251
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N,N-bis(cyanomethyl)acetamide
CID 52827861
2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
CID 62051345
N,N-bis(cyanomethyl)-4-propylbenzamide
CID 52832525
N,N-bis(cyanomethyl)-2-(3-phenylpropylsulfonyl)acetamide
CID 60612812

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide?
The IUPAC name of 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide (CID 158190916) is 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide.
What is the SMILES notation for 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide?
The canonical SMILES for 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide is [C-]#[N+]CN(C[N+]#[C-])C(=O)Cc1ccc(Cc2ccc(CC(=O)N(CC#N)CC#N)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide?
The InChIKey is FQYIMAXLUPKNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-28-18-31(19-29-2)25(33)17-23-9-5-21(6-10-23)15-20-3-7-22(8-4-20)16-24(32)30(13-11-26)14-12-27/h3-10H,13-19H2.
What are the key properties of 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide?
2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide has a molecular weight of 438.49 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-[bis(isocyanomethyl)amino]-2-oxoethyl]phenyl]methyl]phenyl]-N,N-bis(cyanomethyl)acetamide is sourced from PubChem (CID 158190916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).