1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea

C9H17N3O — CID 129322553

IUPAC1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCCN(C)C
InChIInChI=1S/C9H17N3O/c1-4-6-10-9(13)11-7-5-8-12(2)3/h1H,5-8H2,2-3H3,(H2,10,11,13)
InChIKeyRHJUDPMMMBYMRI-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.13
Rot. Bonds5

About 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea

1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea (PubChem CID 129322553) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
PubChem CID129322553
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)NCCCN(C)C
InChIInChI=1S/C9H17N3O/c1-4-6-10-9(13)11-7-5-8-12(2)3/h1H,5-8H2,2-3H3,(H2,10,11,13)
InChIKeyRHJUDPMMMBYMRI-UHFFFAOYSA-N
XLogP-0.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-ynyl-3-[6-(prop-2-ynylcarbamoylamino)hexyl]urea
CID 3089827
N-[3-(dimethylamino)propyl]prop-2-ynamide
CID 126549211
1-butyl-3-prop-2-ynylurea
CID 14344956
1-[3-(dimethylamino)propyl]-3-(hydroxymethyl)urea
CID 19885771
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
CID 175591595
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)urea
CID 58817776
N-[3-(dimethylamino)propyl]-2,2-difluoroacetamide
CID 103600605
3-chloro-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 62729377
3-(dimethylamino)propylcarbamic acid;hydrochloride
CID 87158282
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea (CID 129322553) is 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea is C#CCNC(=O)NCCCN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea?
The InChIKey is RHJUDPMMMBYMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-4-6-10-9(13)11-7-5-8-12(2)3/h1H,5-8H2,2-3H3,(H2,10,11,13).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea?
1-[3-(dimethylamino)propyl]-3-prop-2-ynylurea has a molecular weight of 183.25 g/mol, XLogP of -0.13, 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-prop-2-ynylurea is sourced from PubChem (CID 129322553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).