3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea

C14H23N5O2 — CID 114483056

IUPAC3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea
SMILESCc1cc(/C(N)=N/O)ccc1CNCCNC(=O)N(C)C
InChIInChI=1S/C14H23N5O2/c1-10-8-11(13(15)18-21)4-5-12(10)9-16-6-7-17-14(20)19(2)3/h4-5,8,16,21H,6-7,9H2,1-3H3,(H2,15,18)(H,17,20)
InChIKeyAGWAAFJJMPUKJB-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.45
Rot. Bonds6

About 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea

3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea (PubChem CID 114483056) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea
PubChem CID114483056
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea
SMILESCc1cc(/C(N)=N/O)ccc1CNCCNC(=O)N(C)C
InChIInChI=1S/C14H23N5O2/c1-10-8-11(13(15)18-21)4-5-12(10)9-16-6-7-17-14(20)19(2)3/h4-5,8,16,21H,6-7,9H2,1-3H3,(H2,15,18)(H,17,20)
InChIKeyAGWAAFJJMPUKJB-UHFFFAOYSA-N
XLogP0.45
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-hydroxy-4-[(5-hydroxypentylamino)methyl]-3-methylbenzenecarboximidamide
CID 107317916
N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]-3-methylbenzenecarboximidamide
CID 107853266
N'-hydroxy-4-[[2-(2-methoxyethoxy)ethylamino]methyl]-3-methylbenzenecarboximidamide
CID 114482862
4-[(3-ethoxypropylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482681
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
N'-hydroxy-3-methyl-4-[[2-(triazol-1-yl)ethylamino]methyl]benzenecarboximidamide
CID 114483081
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482916
4-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3-methylbenzamide
CID 83109029
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea (CID 114483056) is 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea is Cc1cc(/C(N)=N/O)ccc1CNCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea?
The InChIKey is AGWAAFJJMPUKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-10-8-11(13(15)18-21)4-5-12(10)9-16-6-7-17-14(20)19(2)3/h4-5,8,16,21H,6-7,9H2,1-3H3,(H2,15,18)(H,17,20).
What are the key properties of 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea?
3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea has a molecular weight of 293.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methylamino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 114483056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).