N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide

C21H23ClN2O3 — CID 47043735

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C2Cc3cc(Cl)ccc3O2)c1
InChIInChI=1S/C21H23ClN2O3/c1-3-13(2)24-20(25)15-6-4-5-14(9-15)12-23-21(26)19-11-16-10-17(22)7-8-18(16)27-19/h4-10,13,19H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyNNBKTRXFQZMKDU-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.49
Rot. Bonds6

About N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 47043735) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID47043735
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)C2Cc3cc(Cl)ccc3O2)c1
InChIInChI=1S/C21H23ClN2O3/c1-3-13(2)24-20(25)15-6-4-5-14(9-15)12-23-21(26)19-11-16-10-17(22)7-8-18(16)27-19/h4-10,13,19H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyNNBKTRXFQZMKDU-UHFFFAOYSA-N
XLogP3.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 55749266
5-chloro-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166209498
(2S)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9079755
(2R)-5-chloro-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006574
(3S)-N-[[3-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 94201321
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
5-chloro-N-[2-(methylamino)propyl]-2,3-dihydro-1-benzofuran-2-carboxamide;hydrochloride
CID 120831314
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
N-[(2R)-butan-2-yl]-3-[[[(1S)-cyclohex-3-ene-1-carbonyl]amino]methyl]benzamide
CID 94181986
(2S)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705155
(2R)-5-chloro-N-[(2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26705156

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide (CID 47043735) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)C2Cc3cc(Cl)ccc3O2)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is NNBKTRXFQZMKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-3-13(2)24-20(25)15-6-4-5-14(9-15)12-23-21(26)19-11-16-10-17(22)7-8-18(16)27-19/h4-10,13,19H,3,11-12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 386.88 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 47043735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).