1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea

C21H35N3O4 — CID 130437313

IUPAC1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea
SMILESCC(OC1COCC1O)N(C)CCCNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H35N3O4/c1-15(28-19-14-27-13-18(19)25)24(5)12-6-11-22-20(26)23-17-9-7-16(8-10-17)21(2,3)4/h7-10,15,18-19,25H,6,11-14H2,1-5H3,(H2,22,23,26)
InChIKeyOMFYVNQKVBASMM-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.55
Rot. Bonds8

About 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea

1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea (PubChem CID 130437313) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea
PubChem CID130437313
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea
SMILESCC(OC1COCC1O)N(C)CCCNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H35N3O4/c1-15(28-19-14-27-13-18(19)25)24(5)12-6-11-22-20(26)23-17-9-7-16(8-10-17)21(2,3)4/h7-10,15,18-19,25H,6,11-14H2,1-5H3,(H2,22,23,26)
InChIKeyOMFYVNQKVBASMM-UHFFFAOYSA-N
XLogP2.55
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea (CID 130437313) is 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea is CC(OC1COCC1O)N(C)CCCNC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea?
The InChIKey is OMFYVNQKVBASMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-15(28-19-14-27-13-18(19)25)24(5)12-6-11-22-20(26)23-17-9-7-16(8-10-17)21(2,3)4/h7-10,15,18-19,25H,6,11-14H2,1-5H3,(H2,22,23,26).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea?
1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea has a molecular weight of 393.53 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-[1-(4-hydroxyoxolan-3-yl)oxyethyl-methylamino]propyl]urea is sourced from PubChem (CID 130437313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).