3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea

C11H21ClN2O5 — CID 54455417

IUPAC3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea
SMILESCCCN(C(=O)NCCCl)C1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21ClN2O5/c1-2-5-14(11(18)13-4-3-12)10-9(17)8(16)7(15)6-19-10/h7-10,15-17H,2-6H2,1H3,(H,13,18)/t7-,8+,9-,10?/m1/s1
InChIKeyWXWDSOYOHXTMHZ-WSSOQDAQSA-N
MW296.75 g/mol
LogP-0.91
Rot. Bonds5

About 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea

3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea (PubChem CID 54455417) has the molecular formula C11H21ClN2O5 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea
PubChem CID54455417
Molecular FormulaC11H21ClN2O5
Molecular Weight296.75 g/mol
Exact Mass296.11
IUPAC Name3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea
SMILESCCCN(C(=O)NCCCl)C1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21ClN2O5/c1-2-5-14(11(18)13-4-3-12)10-9(17)8(16)7(15)6-19-10/h7-10,15-17H,2-6H2,1H3,(H,13,18)/t7-,8+,9-,10?/m1/s1
InChIKeyWXWDSOYOHXTMHZ-WSSOQDAQSA-N
XLogP-0.91
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
The IUPAC name of 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea (CID 54455417) is 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea.
What is the SMILES notation for 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
The canonical SMILES for 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea is CCCN(C(=O)NCCCl)C1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
The InChIKey is WXWDSOYOHXTMHZ-WSSOQDAQSA-N. The full InChI is InChI=1S/C11H21ClN2O5/c1-2-5-14(11(18)13-4-3-12)10-9(17)8(16)7(15)6-19-10/h7-10,15-17H,2-6H2,1H3,(H,13,18)/t7-,8+,9-,10?/m1/s1.
What are the key properties of 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea has a molecular weight of 296.75 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-propyl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]urea is sourced from PubChem (CID 54455417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).