N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide

C23H31N3O3 — CID 43042153

IUPACN-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCc1ccc(CN2CCCN(C(=O)C(NC(=O)c3ccco3)C(C)C)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-17(2)21(24-22(27)20-6-4-15-29-20)23(28)26-12-5-11-25(13-14-26)16-19-9-7-18(3)8-10-19/h4,6-10,15,17,21H,5,11-14,16H2,1-3H3,(H,24,27)
InChIKeyZJWZLAKRIKZVQW-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.08
Rot. Bonds6

About N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide

N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide (PubChem CID 43042153) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
PubChem CID43042153
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
SMILESCc1ccc(CN2CCCN(C(=O)C(NC(=O)c3ccco3)C(C)C)CC2)cc1
InChIInChI=1S/C23H31N3O3/c1-17(2)21(24-22(27)20-6-4-15-29-20)23(28)26-12-5-11-25(13-14-26)16-19-9-7-18(3)8-10-19/h4,6-10,15,17,21H,5,11-14,16H2,1-3H3,(H,24,27)
InChIKeyZJWZLAKRIKZVQW-UHFFFAOYSA-N
XLogP3.08
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
N-[3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide;hydrochloride
CID 119546608
N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 119398584
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24536788
N-[1-oxo-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-yl]furan-2-carboxamide
CID 134045047
N-[2-[[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 7612713
methyl 2-(4-chlorophenyl)-2-[4-[2-(furan-2-carbonylamino)-3-methylbutanoyl]piperazin-1-yl]acetate
CID 43063811
N-[3-(4-benzyl-1,4-diazepan-1-yl)-3-oxopropyl]furan-2-carboxamide
CID 43044219

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide (CID 43042153) is N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide is Cc1ccc(CN2CCCN(C(=O)C(NC(=O)c3ccco3)C(C)C)CC2)cc1.
What is the InChIKey of N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide?
The InChIKey is ZJWZLAKRIKZVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(2)21(24-22(27)20-6-4-15-29-20)23(28)26-12-5-11-25(13-14-26)16-19-9-7-18(3)8-10-19/h4,6-10,15,17,21H,5,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide?
N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 43042153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).