1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea

C14H22N4O2 — CID 79161393

IUPAC1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
SMILESCCN(CC)C(=O)N(C)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H22N4O2/c1-4-18(5-2)14(19)17(3)10-11-7-6-8-12(9-11)13(15)16-20/h6-9,20H,4-5,10H2,1-3H3,(H2,15,16)
InChIKeyYXDRVZSJHMVHIS-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.67
Rot. Bonds5

About 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea

1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea (PubChem CID 79161393) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea.

Molecular Properties

Compound Name1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
PubChem CID79161393
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
SMILESCCN(CC)C(=O)N(C)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C14H22N4O2/c1-4-18(5-2)14(19)17(3)10-11-7-6-8-12(9-11)13(15)16-20/h6-9,20H,4-5,10H2,1-3H3,(H2,15,16)
InChIKeyYXDRVZSJHMVHIS-UHFFFAOYSA-N
XLogP1.67
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylpentanamide
CID 76932782
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
N-[[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-N,5-dimethylfuran-3-carboxamide
CID 114822675
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-diethyl-1-methylurea
CID 79161987
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
CID 43269064
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 76932762

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea?
The IUPAC name of 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea (CID 79161393) is 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea.
What is the SMILES notation for 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea?
The canonical SMILES for 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea is CCN(CC)C(=O)N(C)Cc1cccc(C(N)=NO)c1.
What is the InChIKey of 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea?
The InChIKey is YXDRVZSJHMVHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-18(5-2)14(19)17(3)10-11-7-6-8-12(9-11)13(15)16-20/h6-9,20H,4-5,10H2,1-3H3,(H2,15,16).
What are the key properties of 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea?
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea has a molecular weight of 278.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea is sourced from PubChem (CID 79161393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).