N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide

C21H34N2O4 — CID 3658845

IUPACN-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
SMILESCCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C21H34N2O4/c1-7-10-27-17-9-8-16(13-18(17)26-6)21(22-19(24)11-14(2)3)23-20(25)12-15(4)5/h8-9,13-15,21H,7,10-12H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyVTMBXXASYDUPEZ-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.81
Rot. Bonds11

About N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide

N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide (PubChem CID 3658845) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
PubChem CID3658845
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC NameN-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
SMILESCCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C21H34N2O4/c1-7-10-27-17-9-8-16(13-18(17)26-6)21(22-19(24)11-14(2)3)23-20(25)12-15(4)5/h8-9,13-15,21H,7,10-12H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyVTMBXXASYDUPEZ-UHFFFAOYSA-N
XLogP3.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hexoxy-3-methoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide
CID 5258983
N-[acetamido-(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 18889979
4-tert-butyl-N-[[(4-tert-butylbenzoyl)amino]-(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 18839441
N-[acetamido-(4-hexoxy-3-methoxyphenyl)methyl]acetamide
CID 2139822
3-(3-methoxy-4-propoxyphenyl)hexanoic acid
CID 83958717
N-[(3-heptoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890153
N-[(3-hexoxy-4-methoxyphenyl)-(pentanoylamino)methyl]pentanamide
CID 18890129
N-[(2S)-butan-2-yl]-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 2220291
2-chloro-N-[[(2-chloroacetyl)amino]-(3-heptoxy-4-methoxyphenyl)methyl]acetamide
CID 18890159
2-iodo-N-[[(2-iodoacetyl)amino]-(3-methoxy-4-propan-2-yloxyphenyl)methyl]acetamide
CID 5153649
3-amino-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]butanamide
CID 119722964
N-[[4-methoxy-3-(3-methylbutoxy)phenyl]-[[2-(4-methoxyphenyl)acetyl]amino]methyl]-2-(4-methoxyphenyl)acetamide
CID 18890110

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
The IUPAC name of N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide (CID 3658845) is N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide is CCCOc1ccc(C(NC(=O)CC(C)C)NC(=O)CC(C)C)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
The InChIKey is VTMBXXASYDUPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-7-10-27-17-9-8-16(13-18(17)26-6)21(22-19(24)11-14(2)3)23-20(25)12-15(4)5/h8-9,13-15,21H,7,10-12H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide?
N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide has a molecular weight of 378.51 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-propoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methylbutanamide is sourced from PubChem (CID 3658845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).