1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea

C26H34N4O4 — CID 156611951

IUPAC1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)N2CCCOCCNC(=O)CC2)cc1C
InChIInChI=1S/C26H34N4O4/c1-19-9-10-22(17-20(19)2)28-26(33)29-23(18-21-7-4-3-5-8-21)25(32)30-13-6-15-34-16-12-27-24(31)11-14-30/h3-5,7-10,17,23H,6,11-16,18H2,1-2H3,(H,27,31)(H2,28,29,33)
InChIKeyOTNKARUQTLQBRF-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.79
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea

1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea (PubChem CID 156611951) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea
PubChem CID156611951
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea
SMILESCc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)N2CCCOCCNC(=O)CC2)cc1C
InChIInChI=1S/C26H34N4O4/c1-19-9-10-22(17-20(19)2)28-26(33)29-23(18-21-7-4-3-5-8-21)25(32)30-13-6-15-34-16-12-27-24(31)11-14-30/h3-5,7-10,17,23H,6,11-16,18H2,1-2H3,(H,27,31)(H2,28,29,33)
InChIKeyOTNKARUQTLQBRF-UHFFFAOYSA-N
XLogP2.79
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea (CID 156611951) is 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea is Cc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)N2CCCOCCNC(=O)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea?
The InChIKey is OTNKARUQTLQBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-19-9-10-22(17-20(19)2)28-26(33)29-23(18-21-7-4-3-5-8-21)25(32)30-13-6-15-34-16-12-27-24(31)11-14-30/h3-5,7-10,17,23H,6,11-16,18H2,1-2H3,(H,27,31)(H2,28,29,33).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea?
1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea has a molecular weight of 466.58 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[1-oxo-1-(5-oxo-1-oxa-4,8-diazacycloundec-8-yl)-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 156611951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).