N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide

C27H30FN3O2 — CID 67621960

IUPACN-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
SMILESCCCCN(CCc1c(C)oc2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc[nH]c1
InChIInChI=1S/C27H30FN3O2/c1-3-4-14-31(18-20-11-13-29-17-20)15-12-24-19(2)33-26-10-9-23(16-25(24)26)30-27(32)21-5-7-22(28)8-6-21/h5-11,13,16-17,29H,3-4,12,14-15,18H2,1-2H3,(H,30,32)
InChIKeyPCHVRKJVRGTVDQ-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.31
Rot. Bonds10

About N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide

N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide (PubChem CID 67621960) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
PubChem CID67621960
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC NameN-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide
SMILESCCCCN(CCc1c(C)oc2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc[nH]c1
InChIInChI=1S/C27H30FN3O2/c1-3-4-14-31(18-20-11-13-29-17-20)15-12-24-19(2)33-26-10-9-23(16-25(24)26)30-27(32)21-5-7-22(28)8-6-21/h5-11,13,16-17,29H,3-4,12,14-15,18H2,1-2H3,(H,30,32)
InChIKeyPCHVRKJVRGTVDQ-UHFFFAOYSA-N
XLogP6.31
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-but-2-enedioic acid;N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzothiophen-5-yl]-4-fluorobenzamide
CID 67622262
4-fluoro-N-[2-(2-methylphenyl)-4-oxochromen-6-yl]benzamide
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N-[8-(dipropylamino)-6,7,8,9-tetrahydrodibenzofuran-2-yl]-4-fluorobenzamide
CID 21221636
N-[3-[2-(dibutylamino)ethyl]-2-propan-2-yl-1-benzothiophen-5-yl]-4-(dipropylamino)benzamide
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3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N-(4-butylphenyl)-4-(6-methyl-4-oxochromen-2-yl)benzamide
CID 108790185
4-N-butyl-1-N-(3-chloro-4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048834
butyl 4-[[5-(4-fluorophenyl)-2-methylfuran-3-carbonyl]amino]benzoate
CID 16650910
N-[3-(4-fluorobenzoyl)-2-methyl-1-benzofuran-5-yl]methanesulfonamide
CID 118941613
2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
CID 139946874
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-fluorobenzoyl)amino]benzoic acid
CID 50807106

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide (CID 67621960) is N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide is CCCCN(CCc1c(C)oc2ccc(NC(=O)c3ccc(F)cc3)cc12)Cc1cc[nH]c1.
What is the InChIKey of N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
The InChIKey is PCHVRKJVRGTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-3-4-14-31(18-20-11-13-29-17-20)15-12-24-19(2)33-26-10-9-23(16-25(24)26)30-27(32)21-5-7-22(28)8-6-21/h5-11,13,16-17,29H,3-4,12,14-15,18H2,1-2H3,(H,30,32).
What are the key properties of N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide?
N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide has a molecular weight of 447.55 g/mol, XLogP of 6.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[butyl(1H-pyrrol-3-ylmethyl)amino]ethyl]-2-methyl-1-benzofuran-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 67621960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).