1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea

C12H23N5O — CID 83116947

IUPAC1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
SMILESCCCn1cncc1CNCCNC(=O)N(C)C
InChIInChI=1S/C12H23N5O/c1-4-7-17-10-14-9-11(17)8-13-5-6-15-12(18)16(2)3/h9-10,13H,4-8H2,1-3H3,(H,15,18)
InChIKeyADSXTNNVUNNIBH-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.65
Rot. Bonds7

About 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea

1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea (PubChem CID 83116947) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
PubChem CID83116947
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
SMILESCCCn1cncc1CNCCNC(=O)N(C)C
InChIInChI=1S/C12H23N5O/c1-4-7-17-10-14-9-11(17)8-13-5-6-15-12(18)16(2)3/h9-10,13H,4-8H2,1-3H3,(H,15,18)
InChIKeyADSXTNNVUNNIBH-UHFFFAOYSA-N
XLogP0.65
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea (CID 83116947) is 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea is CCCn1cncc1CNCCNC(=O)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea?
The InChIKey is ADSXTNNVUNNIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-4-7-17-10-14-9-11(17)8-13-5-6-15-12(18)16(2)3/h9-10,13H,4-8H2,1-3H3,(H,15,18).
What are the key properties of 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea?
1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea has a molecular weight of 253.35 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea is sourced from PubChem (CID 83116947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).