N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide

C22H25ClN2O2 — CID 110826934

IUPACN-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide
SMILESCCCCCCCNc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12
InChIInChI=1S/C22H25ClN2O2/c1-2-3-4-5-8-14-24-20-18-12-6-7-13-19(18)27-21(20)22(26)25-17-11-9-10-16(23)15-17/h6-7,9-13,15,24H,2-5,8,14H2,1H3,(H,25,26)
InChIKeyBDIGCXYOLKFASJ-UHFFFAOYSA-N
MW384.91 g/mol
LogP6.72
Rot. Bonds9

About N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide

N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide (PubChem CID 110826934) has the molecular formula C22H25ClN2O2 and a molecular weight of 384.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide
PubChem CID110826934
Molecular FormulaC22H25ClN2O2
Molecular Weight384.91 g/mol
Exact Mass384.16
IUPAC NameN-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide
SMILESCCCCCCCNc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12
InChIInChI=1S/C22H25ClN2O2/c1-2-3-4-5-8-14-24-20-18-12-6-7-13-19(18)27-21(20)22(26)25-17-11-9-10-16(23)15-17/h6-7,9-13,15,24H,2-5,8,14H2,1H3,(H,25,26)
InChIKeyBDIGCXYOLKFASJ-UHFFFAOYSA-N
XLogP6.72
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.91
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-3-(2-methylpropylamino)-1-benzofuran-2-carboxamide
CID 110827128
(4-chlorophenyl)-[3-(octylamino)-1-benzofuran-2-yl]methanone
CID 110827004
3-[(2,4-dichlorophenyl)methylamino]-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 110826674
3-[(3-chlorobenzoyl)amino]-N-(3,4-dimethylphenyl)-1-benzofuran-2-carboxamide
CID 16817884
N-(3-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110827753
N-(3-chlorophenyl)-3-[(2-cyclohexylacetyl)amino]-1-benzofuran-2-carboxamide
CID 7501810
N-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzofuran-2-carboxamide
CID 16817375
N-(3-chlorophenyl)-2-(pentylamino)pyrimidine-5-carboxamide
CID 109263782
N-[2-[(3-chlorophenyl)carbamoyl]-1-benzofuran-3-yl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 2031281
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
N-(3-chlorophenyl)-3-[[(2R)-oxolane-2-carbonyl]amino]-1-benzofuran-2-carboxamide
CID 7200167
N-(3,4-dimethylphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7204937

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide (CID 110826934) is N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide is CCCCCCCNc1c(C(=O)Nc2cccc(Cl)c2)oc2ccccc12.
What is the InChIKey of N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide?
The InChIKey is BDIGCXYOLKFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2/c1-2-3-4-5-8-14-24-20-18-12-6-7-13-19(18)27-21(20)22(26)25-17-11-9-10-16(23)15-17/h6-7,9-13,15,24H,2-5,8,14H2,1H3,(H,25,26).
What are the key properties of N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide?
N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide has a molecular weight of 384.91 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(heptylamino)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 110826934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).