1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea

C27H30N4O4 — CID 143708753

IUPAC1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
SMILES[H]/N=C(/CC(NC(=O)Nc1ccc(OC)c(OC2CCCC2)c1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C27H30N4O4/c1-34-25-13-12-19(15-26(25)35-20-8-2-3-9-20)30-27(33)31-23(21-10-4-5-11-24(21)32)16-22(28)18-7-6-14-29-17-18/h4-7,10-15,17,20,23,28,32H,2-3,8-9,16H2,1H3,(H2,30,31,33)/b28-22-
InChIKeyUUCYYTWPRZWAJI-SLMZUGIISA-N
MW474.56 g/mol
LogP5.44
Rot. Bonds9

About 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea

1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea (PubChem CID 143708753) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
PubChem CID143708753
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
SMILES[H]/N=C(/CC(NC(=O)Nc1ccc(OC)c(OC2CCCC2)c1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C27H30N4O4/c1-34-25-13-12-19(15-26(25)35-20-8-2-3-9-20)30-27(33)31-23(21-10-4-5-11-24(21)32)16-22(28)18-7-6-14-29-17-18/h4-7,10-15,17,20,23,28,32H,2-3,8-9,16H2,1H3,(H2,30,31,33)/b28-22-
InChIKeyUUCYYTWPRZWAJI-SLMZUGIISA-N
XLogP5.44
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide
CID 18695632
[3-(2-hydroxyphenyl)-3-[[3-[hydroxy(phenyl)methyl]phenyl]carbamoylamino]-1-pyridin-3-ylpropylidene]azanide
CID 143708792
2-(benzylcarbamoylamino)-N-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutanamide
CID 55577235
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 143708761
N-(3-cyclopentyloxy-4-methoxyphenyl)-4-phenoxybutanamide
CID 31871009
1-(3-methoxy-4-methylphenyl)-3-[(1R)-3-methyl-1-pyridin-3-ylbutyl]urea
CID 125177918
methyl 2-[(3-cyclopentyloxy-4-methoxyphenyl)carbamoyl]benzoate
CID 19428226
N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]pyridin-3-amine
CID 152616446
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55822339
N-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-2-thiomorpholin-4-ylacetamide
CID 97063830
N-[4-[[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methyl]phenyl]pyridine-3-carboxamide
CID 10299730
N-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyltriazole-4-carboxamide
CID 46416423

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
The IUPAC name of 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea (CID 143708753) is 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
The canonical SMILES for 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea is [H]/N=C(/CC(NC(=O)Nc1ccc(OC)c(OC2CCCC2)c1)c1ccccc1O)c1cccnc1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
The InChIKey is UUCYYTWPRZWAJI-SLMZUGIISA-N. The full InChI is InChI=1S/C27H30N4O4/c1-34-25-13-12-19(15-26(25)35-20-8-2-3-9-20)30-27(33)31-23(21-10-4-5-11-24(21)32)16-22(28)18-7-6-14-29-17-18/h4-7,10-15,17,20,23,28,32H,2-3,8-9,16H2,1H3,(H2,30,31,33)/b28-22-.
What are the key properties of 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea?
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea has a molecular weight of 474.56 g/mol, XLogP of 5.44, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea is sourced from PubChem (CID 143708753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).