[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate

C17H26N4O3 — CID 166778026

IUPAC[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate
SMILESC/N=C/OCc1ccc(NC(=O)CNC(=O)C(NC)C(C)C)cc1
InChIInChI=1S/C17H26N4O3/c1-12(2)16(19-4)17(23)20-9-15(22)21-14-7-5-13(6-8-14)10-24-11-18-3/h5-8,11-12,16,19H,9-10H2,1-4H3,(H,20,23)(H,21,22)/b18-11+
InChIKeyMJTYSDSAJVOVOC-WOJGMQOQSA-N
MW334.42 g/mol
LogP1.16
Rot. Bonds9

About [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate

[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate (PubChem CID 166778026) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate.

Molecular Properties

Compound Name[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate
PubChem CID166778026
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate
SMILESC/N=C/OCc1ccc(NC(=O)CNC(=O)C(NC)C(C)C)cc1
InChIInChI=1S/C17H26N4O3/c1-12(2)16(19-4)17(23)20-9-15(22)21-14-7-5-13(6-8-14)10-24-11-18-3/h5-8,11-12,16,19H,9-10H2,1-4H3,(H,20,23)(H,21,22)/b18-11+
InChIKeyMJTYSDSAJVOVOC-WOJGMQOQSA-N
XLogP1.16
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 142383780
3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 162518867
ethane;3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 163289881
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
CID 177226802
CID 177226802
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
CID 156725516
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[(2-amino-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl formate;propylurea
CID 176987623
[4-[[(2S)-6-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl formate
CID 130458016
[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 145098173
ethane;[4-[[2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 171804817

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate?
The IUPAC name of [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate (CID 166778026) is [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate.
What is the SMILES notation for [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate?
The canonical SMILES for [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate is C/N=C/OCc1ccc(NC(=O)CNC(=O)C(NC)C(C)C)cc1.
What is the InChIKey of [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate?
The InChIKey is MJTYSDSAJVOVOC-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12(2)16(19-4)17(23)20-9-15(22)21-14-7-5-13(6-8-14)10-24-11-18-3/h5-8,11-12,16,19H,9-10H2,1-4H3,(H,20,23)(H,21,22)/b18-11+.
What are the key properties of [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate?
[4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate has a molecular weight of 334.42 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]phenyl]methyl N-methylmethanimidate is sourced from PubChem (CID 166778026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).