1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea

C25H29N3O3 — CID 112812349

IUPAC1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea
SMILESO=C(NCc1ccccc1)NC1(C(=O)N2CC=C(c3ccc(O)cc3)CC2)CCCC1
InChIInChI=1S/C25H29N3O3/c29-22-10-8-20(9-11-22)21-12-16-28(17-13-21)23(30)25(14-4-5-15-25)27-24(31)26-18-19-6-2-1-3-7-19/h1-3,6-12,29H,4-5,13-18H2,(H2,26,27,31)
InChIKeyBFFKDEIHAKRRJY-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.82
Rot. Bonds5

About 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea

1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea (PubChem CID 112812349) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea
PubChem CID112812349
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea
SMILESO=C(NCc1ccccc1)NC1(C(=O)N2CC=C(c3ccc(O)cc3)CC2)CCCC1
InChIInChI=1S/C25H29N3O3/c29-22-10-8-20(9-11-22)21-12-16-28(17-13-21)23(30)25(14-4-5-15-25)27-24(31)26-18-19-6-2-1-3-7-19/h1-3,6-12,29H,4-5,13-18H2,(H2,26,27,31)
InChIKeyBFFKDEIHAKRRJY-UHFFFAOYSA-N
XLogP3.82
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea?
The IUPAC name of 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea (CID 112812349) is 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea.
What is the SMILES notation for 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea?
The canonical SMILES for 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea is O=C(NCc1ccccc1)NC1(C(=O)N2CC=C(c3ccc(O)cc3)CC2)CCCC1.
What is the InChIKey of 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea?
The InChIKey is BFFKDEIHAKRRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-22-10-8-20(9-11-22)21-12-16-28(17-13-21)23(30)25(14-4-5-15-25)27-24(31)26-18-19-6-2-1-3-7-19/h1-3,6-12,29H,4-5,13-18H2,(H2,26,27,31).
What are the key properties of 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea?
1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea has a molecular weight of 419.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopentyl]urea is sourced from PubChem (CID 112812349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).