1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea

C21H24N2O3 — CID 78075910

IUPAC1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea
SMILESCCC#CCOc1cc(NC(=O)NC(C)c2ccccc2)ccc1OC
InChIInChI=1S/C21H24N2O3/c1-4-5-9-14-26-20-15-18(12-13-19(20)25-3)23-21(24)22-16(2)17-10-7-6-8-11-17/h6-8,10-13,15-16H,4,14H2,1-3H3,(H2,22,23,24)
InChIKeyCOMGISSFKXNRMQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.37
Rot. Bonds6

About 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea

1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea (PubChem CID 78075910) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea
PubChem CID78075910
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea
SMILESCCC#CCOc1cc(NC(=O)NC(C)c2ccccc2)ccc1OC
InChIInChI=1S/C21H24N2O3/c1-4-5-9-14-26-20-15-18(12-13-19(20)25-3)23-21(24)22-16(2)17-10-7-6-8-11-17/h6-8,10-13,15-16H,4,14H2,1-3H3,(H2,22,23,24)
InChIKeyCOMGISSFKXNRMQ-UHFFFAOYSA-N
XLogP4.37
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-3-prop-2-enoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 71459467
1-[3-[(E)-but-1-enoxy]-4-methoxyphenyl]-3-[(1S)-1-phenylethyl]urea
CID 71459465
1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
CID 71462874
1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
1-(6-methoxy-3-pyridinyl)-3-(1-phenylethyl)urea
CID 47139416
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
1-(5-chloro-2-methoxyphenyl)-3-(1-phenylethyl)urea
CID 23931434
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 99841259
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 133204349

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea (CID 78075910) is 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea is CCC#CCOc1cc(NC(=O)NC(C)c2ccccc2)ccc1OC.
What is the InChIKey of 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea?
The InChIKey is COMGISSFKXNRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-5-9-14-26-20-15-18(12-13-19(20)25-3)23-21(24)22-16(2)17-10-7-6-8-11-17/h6-8,10-13,15-16H,4,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea?
1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea has a molecular weight of 352.43 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-pent-2-ynoxyphenyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 78075910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).