3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

C8H17N3O3 — CID 114951120

IUPAC3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)NN
InChIInChI=1S/C8H17N3O3/c1-11(7(12)10-9)6-8(13)2-4-14-5-3-8/h13H,2-6,9H2,1H3,(H,10,12)
InChIKeyLIMHVXGKWUTJCW-UHFFFAOYSA-N
MW203.24 g/mol
LogP-0.96
Rot. Bonds2

About 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea

3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (PubChem CID 114951120) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
PubChem CID114951120
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
SMILESCN(CC1(O)CCOCC1)C(=O)NN
InChIInChI=1S/C8H17N3O3/c1-11(7(12)10-9)6-8(13)2-4-14-5-3-8/h13H,2-6,9H2,1H3,(H,10,12)
InChIKeyLIMHVXGKWUTJCW-UHFFFAOYSA-N
XLogP-0.96
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114949096
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
3-(4-aminophenyl)-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950105
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
3-[4-(aminomethyl)phenyl]-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114950713
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 114950952
4-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 114950925
(2R)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 104985558
3-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 114951180
N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpentanamide
CID 114951614
N-[(4-hydroxyoxan-4-yl)methyl]-N,2,2-trimethylcyclopropane-1-carboxamide
CID 105338653

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea (CID 114951120) is 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is CN(CC1(O)CCOCC1)C(=O)NN.
What is the InChIKey of 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
The InChIKey is LIMHVXGKWUTJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-11(7(12)10-9)6-8(13)2-4-14-5-3-8/h13H,2-6,9H2,1H3,(H,10,12).
What are the key properties of 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea?
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea has a molecular weight of 203.24 g/mol, XLogP of -0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 114951120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).