1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate

C8H21N3O2 — CID 175591595

IUPAC1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
SMILESCCNC(=O)NCCCN(C)C.O
InChIInChI=1S/C8H19N3O.H2O/c1-4-9-8(12)10-6-5-7-11(2)3;/h4-7H2,1-3H3,(H2,9,10,12);1H2
InChIKeyZHQMBCSVYWKFRP-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.57
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate

1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate (PubChem CID 175591595) has the molecular formula C8H21N3O2 and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
PubChem CID175591595
Molecular FormulaC8H21N3O2
Molecular Weight191.27 g/mol
Exact Mass191.16
IUPAC Name1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
SMILESCCNC(=O)NCCCN(C)C.O
InChIInChI=1S/C8H19N3O.H2O/c1-4-9-8(12)10-6-5-7-11(2)3;/h4-7H2,1-3H3,(H2,9,10,12);1H2
InChIKeyZHQMBCSVYWKFRP-UHFFFAOYSA-N
XLogP-0.57
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
N'-[3-(dimethylamino)propyl]-N-ethyloxamide
CID 45000040
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)urea
CID 58817776
1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
CID 129322553
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 115595346
3-(dimethylamino)propylcarbamic acid;hydrochloride
CID 87158282
1-[3-(dimethylamino)propyl]-3-ethylurea;N',N'-dimethylpropane-1,3-diamine;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;isocyanatoethane
CID 158319706
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate (CID 175591595) is 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate is CCNC(=O)NCCCN(C)C.O.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate?
The InChIKey is ZHQMBCSVYWKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O.H2O/c1-4-9-8(12)10-6-5-7-11(2)3;/h4-7H2,1-3H3,(H2,9,10,12);1H2.
What are the key properties of 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate?
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate has a molecular weight of 191.27 g/mol, XLogP of -0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate is sourced from PubChem (CID 175591595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).