1,3-bis[1-(1H-imidazol-2-yl)propyl]urea

C26H40N12O2 — CID 162195808

IUPAC1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
SMILESCCC(NC(=O)NC(CC)c1ncc[nH]1)c1ncc[nH]1.CCC(NC(=O)NC(CC)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/2C13H20N6O/c2*1-3-9(11-14-5-6-15-11)18-13(20)19-10(4-2)12-16-7-8-17-12/h2*5-10H,3-4H2,1-2H3,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyZQXOAVMCLZIZOC-UHFFFAOYSA-N
MW552.69 g/mol
LogP4.07
Rot. Bonds12

About 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea

1,3-bis[1-(1H-imidazol-2-yl)propyl]urea (PubChem CID 162195808) has the molecular formula C26H40N12O2 and a molecular weight of 552.69 g/mol. Its IUPAC name is 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea.

Molecular Properties

Compound Name1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
PubChem CID162195808
Molecular FormulaC26H40N12O2
Molecular Weight552.69 g/mol
Exact Mass552.34
IUPAC Name1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
SMILESCCC(NC(=O)NC(CC)c1ncc[nH]1)c1ncc[nH]1.CCC(NC(=O)NC(CC)c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/2C13H20N6O/c2*1-3-9(11-14-5-6-15-11)18-13(20)19-10(4-2)12-16-7-8-17-12/h2*5-10H,3-4H2,1-2H3,(H,14,15)(H,16,17)(H2,18,19,20)
InChIKeyZQXOAVMCLZIZOC-UHFFFAOYSA-N
XLogP4.07
TPSA196.98 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 54.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-5-amino-2-[1-(1H-imidazol-2-yl)propylcarbamoylamino]-5-oxopentanoic acid
CID 104871726
N-[1-(1H-imidazol-2-yl)propyl]-2-methoxy-2-methylbutanamide
CID 114105991
(2R)-2-amino-N-[1-(1H-imidazol-2-yl)propyl]-2-phenylacetamide
CID 104871611
N-[1-(1H-imidazol-2-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106704075
(2R)-N-[1-(1H-imidazol-2-yl)propyl]-5-oxopyrrolidine-2-carboxamide
CID 104874088
3-bromo-5-chloro-N-[1-(1H-imidazol-2-yl)propyl]benzamide
CID 105359452
3-hydrazinyl-N-[1-(1H-imidazol-2-yl)propyl]pyridine-4-carboxamide
CID 105072502
(2R,4R)-4-hydroxy-1-[1-(1H-imidazol-2-yl)propylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 104871708
1-(1H-imidazol-2-yl)propan-1-ol;hydrochloride
CID 55254704
1-amino-2-butyl-3-[1-(1H-imidazol-2-yl)propyl]guanidine
CID 116516466
ethyl 4-[1-(1H-imidazol-2-yl)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116698286
2-[(2R)-butan-2-yl]-1H-imidazole
CID 89008830

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea?
The IUPAC name of 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea (CID 162195808) is 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea.
What is the SMILES notation for 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea?
The canonical SMILES for 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea is CCC(NC(=O)NC(CC)c1ncc[nH]1)c1ncc[nH]1.CCC(NC(=O)NC(CC)c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea?
The InChIKey is ZQXOAVMCLZIZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H20N6O/c2*1-3-9(11-14-5-6-15-11)18-13(20)19-10(4-2)12-16-7-8-17-12/h2*5-10H,3-4H2,1-2H3,(H,14,15)(H,16,17)(H2,18,19,20).
What are the key properties of 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea?
1,3-bis[1-(1H-imidazol-2-yl)propyl]urea has a molecular weight of 552.69 g/mol, XLogP of 4.07, 12 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(1H-imidazol-2-yl)propyl]urea is sourced from PubChem (CID 162195808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).