N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide

C13H16ClN3O2 — CID 75518549

IUPACN-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide
SMILESCOc1ccc(N(C#N)CCCNC(C)=O)cc1Cl
InChIInChI=1S/C13H16ClN3O2/c1-10(18)16-6-3-7-17(9-15)11-4-5-13(19-2)12(14)8-11/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyQZWDEEBNRIIWBZ-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.16
Rot. Bonds6

About N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide

N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide (PubChem CID 75518549) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide
PubChem CID75518549
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC NameN-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide
SMILESCOc1ccc(N(C#N)CCCNC(C)=O)cc1Cl
InChIInChI=1S/C13H16ClN3O2/c1-10(18)16-6-3-7-17(9-15)11-4-5-13(19-2)12(14)8-11/h4-5,8H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyQZWDEEBNRIIWBZ-UHFFFAOYSA-N
XLogP2.16
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-methoxyphenyl)-[2-(2-hydroxyethoxy)ethyl]cyanamide
CID 110018828
N-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)ethyl]acetamide
CID 113070248
2-[3-acetamidopropyl(methyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 86969454
(3-chloro-4-methoxyphenyl)-[[3-(hydroxymethyl)oxetan-3-yl]methyl]cyanamide
CID 110018824
N-[2-(N-acetyl-3-chloro-4-methoxyanilino)ethyl]-4-chlorobenzamide
CID 113060236
N-(3-chloro-4-methoxyphenyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113060254
N-(3-chloro-4-methoxyphenyl)-N-[2-(ethylsulfonylamino)ethyl]acetamide
CID 113060257
4-(3-chloro-N-ethyl-4-methoxyanilino)butanoic acid
CID 100521803
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-butylacetamide
CID 53279028
3-(N-acetyl-3-chloro-4-methoxyanilino)-N-(2-methylpropyl)propanamide
CID 113128357
N-(3-chloro-4-methoxyphenyl)-4-cyano-N-methylbutane-1-sulfonamide
CID 71920586
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide?
The IUPAC name of N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide (CID 75518549) is N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide.
What is the SMILES notation for N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide?
The canonical SMILES for N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide is COc1ccc(N(C#N)CCCNC(C)=O)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide?
The InChIKey is QZWDEEBNRIIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-10(18)16-6-3-7-17(9-15)11-4-5-13(19-2)12(14)8-11/h4-5,8H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide?
N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide has a molecular weight of 281.74 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-N-cyano-4-methoxyanilino)propyl]acetamide is sourced from PubChem (CID 75518549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).