1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea

C26H27N3O3 — CID 86875382

IUPAC1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)NC(C)c2ccc(OCc3cccnc3)cc2)cc1
InChIInChI=1S/C26H27N3O3/c1-3-17-31-24-10-6-21(7-11-24)14-16-28-26(30)29-20(2)23-8-12-25(13-9-23)32-19-22-5-4-15-27-18-22/h1,4-13,15,18,20H,14,16-17,19H2,2H3,(H2,28,29,30)
InChIKeyIXOVBPYKAFJHJW-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.28
Rot. Bonds10

About 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea

1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea (PubChem CID 86875382) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
PubChem CID86875382
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
SMILESC#CCOc1ccc(CCNC(=O)NC(C)c2ccc(OCc3cccnc3)cc2)cc1
InChIInChI=1S/C26H27N3O3/c1-3-17-31-24-10-6-21(7-11-24)14-16-28-26(30)29-20(2)23-8-12-25(13-9-23)32-19-22-5-4-15-27-18-22/h1,4-13,15,18,20H,14,16-17,19H2,2H3,(H2,28,29,30)
InChIKeyIXOVBPYKAFJHJW-UHFFFAOYSA-N
XLogP4.28
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55838629
2-(2-phenylethoxy)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 86871872
5-bromo-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]furan-2-carboxamide
CID 55692986
2-propan-2-ylsulfanyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 55967852
2,5-dimethyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 46454003
5-(methoxymethyl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]furan-2-carboxamide
CID 78872272
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86875310
N-[4-[1-(2-pyridin-3-ylethylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 47024872
1-(2,2-difluoroethyl)-1-methyl-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 71879259
1-(2,2-difluoroethyl)-1-methyl-3-[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 97020773
1-(2-cyano-4-fluorophenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 78895874
2-[4-[1-(2-pyridin-3-ylethylamino)ethyl]phenoxy]acetonitrile
CID 60913069

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea (CID 86875382) is 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea is C#CCOc1ccc(CCNC(=O)NC(C)c2ccc(OCc3cccnc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea?
The InChIKey is IXOVBPYKAFJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-17-31-24-10-6-21(7-11-24)14-16-28-26(30)29-20(2)23-8-12-25(13-9-23)32-19-22-5-4-15-27-18-22/h1,4-13,15,18,20H,14,16-17,19H2,2H3,(H2,28,29,30).
What are the key properties of 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea?
1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea has a molecular weight of 429.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-prop-2-ynoxyphenyl)ethyl]-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 86875382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).