N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide

C15H21N3O3 — CID 103557935

IUPACN-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide
SMILESCOC1(CC(=O)N(C)c2cccc(/C(N)=N/O)c2)CCC1
InChIInChI=1S/C15H21N3O3/c1-18(13(19)10-15(21-2)7-4-8-15)12-6-3-5-11(9-12)14(16)17-20/h3,5-6,9,20H,4,7-8,10H2,1-2H3,(H2,16,17)
InChIKeyQWMKMXQQVSSOHR-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.70
Rot. Bonds5

About N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide

N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide (PubChem CID 103557935) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide
PubChem CID103557935
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide
SMILESCOC1(CC(=O)N(C)c2cccc(/C(N)=N/O)c2)CCC1
InChIInChI=1S/C15H21N3O3/c1-18(13(19)10-15(21-2)7-4-8-15)12-6-3-5-11(9-12)14(16)17-20/h3,5-6,9,20H,4,7-8,10H2,1-2H3,(H2,16,17)
InChIKeyQWMKMXQQVSSOHR-UHFFFAOYSA-N
XLogP1.70
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 76932669
3-fluoro-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932851
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76932856
3-hydroxy-N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methylbenzamide
CID 76979219
1-[3-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 76979261
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyloxolane-2-carboxamide
CID 76979502
5-fluoro-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methylpyridine-2-carboxamide
CID 104639481
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490
N-[3-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 76982250
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843
2-(1-aminocyclobutyl)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107734828
N-[2-(dimethylamino)ethyl]-3-(N'-hydroxycarbamimidoyl)-N-methylbenzamide
CID 77017462

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide?
The IUPAC name of N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide (CID 103557935) is N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide.
What is the SMILES notation for N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide?
The canonical SMILES for N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide is COC1(CC(=O)N(C)c2cccc(/C(N)=N/O)c2)CCC1.
What is the InChIKey of N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide?
The InChIKey is QWMKMXQQVSSOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-18(13(19)10-15(21-2)7-4-8-15)12-6-3-5-11(9-12)14(16)17-20/h3,5-6,9,20H,4,7-8,10H2,1-2H3,(H2,16,17).
What are the key properties of N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide?
N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide has a molecular weight of 291.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-(1-methoxycyclobutyl)-N-methylacetamide is sourced from PubChem (CID 103557935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).