[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C15H21N3O4 — CID 175136322

IUPAC[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILES[H]/N=C(\N)c1ccc(COC(=O)C(NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)11(18-14(20)21)13(19)22-8-9-4-6-10(7-5-9)12(16)17/h4-7,11,18H,8H2,1-3H3,(H3,16,17)(H,20,21)
InChIKeyMOPQOMMYTNVKKB-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.70
Rot. Bonds5

About [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 175136322) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID175136322
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILES[H]/N=C(\N)c1ccc(COC(=O)C(NC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C15H21N3O4/c1-15(2,3)11(18-14(20)21)13(19)22-8-9-4-6-10(7-5-9)12(16)17/h4-7,11,18H,8H2,1-3H3,(H3,16,17)(H,20,21)
InChIKeyMOPQOMMYTNVKKB-UHFFFAOYSA-N
XLogP1.70
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
benzyl 2-benzyl-3-(4-carbamimidoylanilino)-3-oxopropanoate
CID 59110673
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
4-(2,2,3,3-tetrafluoropropoxymethyl)benzenecarboximidamide
CID 29004868
benzyl (2S)-3,3-dimethyl-2-(pentan-3-yloxycarbonylamino)butanoate
CID 10497026
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
4-[3-(4-carbamimidoylphenyl)-2-oxopropyl]benzenecarboximidamide
CID 153102323
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-methoxy-2-phenylpropanamide;hydrochloride
CID 69290685

Frequently Asked Questions

What is the IUPAC name of [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 175136322) is [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is [H]/N=C(\N)c1ccc(COC(=O)C(NC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is MOPQOMMYTNVKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-15(2,3)11(18-14(20)21)13(19)22-8-9-4-6-10(7-5-9)12(16)17/h4-7,11,18H,8H2,1-3H3,(H3,16,17)(H,20,21).
What are the key properties of [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 307.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-carbamimidoylphenyl)methoxy]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 175136322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).