5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide

C26H37N3O3 — CID 4029835

IUPAC5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide
SMILESCC(C)N(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(=O)NC2CCCCNC2=O)o1
InChIInChI=1S/C26H37N3O3/c1-18(2)29(16-19-9-11-20(12-10-19)26(3,4)5)17-21-13-14-23(32-21)25(31)28-22-8-6-7-15-27-24(22)30/h9-14,18,22H,6-8,15-17H2,1-5H3,(H,27,30)(H,28,31)
InChIKeySHRYIBUQGWZQIL-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.39
Rot. Bonds7

About 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide

5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide (PubChem CID 4029835) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide
PubChem CID4029835
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide
SMILESCC(C)N(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(=O)NC2CCCCNC2=O)o1
InChIInChI=1S/C26H37N3O3/c1-18(2)29(16-19-9-11-20(12-10-19)26(3,4)5)17-21-13-14-23(32-21)25(31)28-22-8-6-7-15-27-24(22)30/h9-14,18,22H,6-8,15-17H2,1-5H3,(H,27,30)(H,28,31)
InChIKeySHRYIBUQGWZQIL-UHFFFAOYSA-N
XLogP4.39
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-oxoazepan-3-yl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 131897507
2-(4-tert-butylphenyl)sulfonyl-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94151205
4-(bromomethyl)-N-(2-oxoazepan-3-yl)benzamide
CID 102851110
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
5-tert-butyl-N-(2-oxopiperidin-3-yl)pyridine-2-carboxamide
CID 170175526
1-cyclopropyl-1-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94182837
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)propanamide
CID 5150826
3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
CID 47031035
5-[(4-tert-butylphenoxy)methyl]-N-cyclohexylfuran-2-carboxamide
CID 998142
2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030634
4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide (CID 4029835) is 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide is CC(C)N(Cc1ccc(C(C)(C)C)cc1)Cc1ccc(C(=O)NC2CCCCNC2=O)o1.
What is the InChIKey of 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide?
The InChIKey is SHRYIBUQGWZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-18(2)29(16-19-9-11-20(12-10-19)26(3,4)5)17-21-13-14-23(32-21)25(31)28-22-8-6-7-15-27-24(22)30/h9-14,18,22H,6-8,15-17H2,1-5H3,(H,27,30)(H,28,31).
What are the key properties of 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide?
5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-tert-butylphenyl)methyl-propan-2-ylamino]methyl]-N-(2-oxoazepan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 4029835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).