N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide

C17H27N3O4 — CID 47075828

IUPACN-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
SMILESCOc1ccc(CNC(=O)NC(C)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C17H27N3O4/c1-11(15(21)20-17(2,3)4)19-16(22)18-10-12-7-8-13(23-5)14(9-12)24-6/h7-9,11H,10H2,1-6H3,(H,20,21)(H2,18,19,22)
InChIKeyQMAUVFKNTCRQEM-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.81
Rot. Bonds6

About N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide

N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide (PubChem CID 47075828) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
PubChem CID47075828
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC NameN-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide
SMILESCOc1ccc(CNC(=O)NC(C)C(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C17H27N3O4/c1-11(15(21)20-17(2,3)4)19-16(22)18-10-12-7-8-13(23-5)14(9-12)24-6/h7-9,11H,10H2,1-6H3,(H,20,21)(H2,18,19,22)
InChIKeyQMAUVFKNTCRQEM-UHFFFAOYSA-N
XLogP1.81
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
CID 95302636
1-[1-(4-tert-butylphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 60541277
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2-dimethyl-1-phenylpropyl)urea
CID 55769817
N-tert-butyl-N'-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropanediamide
CID 108965097
1-[1-(3,4-difluorophenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 51274117
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-1-hydroxy-2-methylbutan-2-yl]urea
CID 95772333
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9269024
3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]-2-hydroxypropanoic acid
CID 66167353
1-[1-(1-benzofuran-2-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 42934544
N-[5-[(tert-butylcarbamoylamino)methyl]-2-methoxyphenyl]acetamide
CID 110775274
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methylpentyl)urea
CID 38221992
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 72717760

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide (CID 47075828) is N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide is COc1ccc(CNC(=O)NC(C)C(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide?
The InChIKey is QMAUVFKNTCRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-11(15(21)20-17(2,3)4)19-16(22)18-10-12-7-8-13(23-5)14(9-12)24-6/h7-9,11H,10H2,1-6H3,(H,20,21)(H2,18,19,22).
What are the key properties of N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide?
N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide has a molecular weight of 337.42 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanamide is sourced from PubChem (CID 47075828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).