1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea

C28H26N4O3 — CID 143708884

IUPAC1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
SMILES[H]/N=C(/CC(NC(=O)Nc1ccccc1OCc1ccccc1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C28H26N4O3/c29-23(21-11-8-16-30-18-21)17-25(22-12-4-6-14-26(22)33)32-28(34)31-24-13-5-7-15-27(24)35-19-20-9-2-1-3-10-20/h1-16,18,25,29,33H,17,19H2,(H2,31,32,34)/b29-23-
InChIKeyOFXBQRJOJSJVKX-FAJYDZGRSA-N
MW466.54 g/mol
LogP5.69
Rot. Bonds9

About 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea

1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea (PubChem CID 143708884) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
PubChem CID143708884
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
SMILES[H]/N=C(/CC(NC(=O)Nc1ccccc1OCc1ccccc1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C28H26N4O3/c29-23(21-11-8-16-30-18-21)17-25(22-12-4-6-14-26(22)33)32-28(34)31-24-13-5-7-15-27(24)35-19-20-9-2-1-3-10-20/h1-16,18,25,29,33H,17,19H2,(H2,31,32,34)/b29-23-
InChIKeyOFXBQRJOJSJVKX-FAJYDZGRSA-N
XLogP5.69
TPSA107.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-[2-(phenoxymethyl)phenyl]urea
CID 143708881
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]urea
CID 143708753
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
CID 143708749
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 143708761
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
CID 143708615
[3-(2-hydroxyphenyl)-3-[[3-[hydroxy(phenyl)methyl]phenyl]carbamoylamino]-1-pyridin-3-ylpropylidene]azanide
CID 143708792
1-(3-phenylmethoxy-2-pyridinyl)-3-(2-propan-2-ylphenyl)urea
CID 11501398
(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium
CID 143708632
1-pentanimidoyl-3-(2-phenylmethoxyphenyl)urea
CID 152745163
2-[(3-phenylmethoxy-2-pyridinyl)carbamoylamino]benzoic acid
CID 11602993
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
CID 156757915

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea (CID 143708884) is 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea is [H]/N=C(/CC(NC(=O)Nc1ccccc1OCc1ccccc1)c1ccccc1O)c1cccnc1.
What is the InChIKey of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea?
The InChIKey is OFXBQRJOJSJVKX-FAJYDZGRSA-N. The full InChI is InChI=1S/C28H26N4O3/c29-23(21-11-8-16-30-18-21)17-25(22-12-4-6-14-26(22)33)32-28(34)31-24-13-5-7-15-27(24)35-19-20-9-2-1-3-10-20/h1-16,18,25,29,33H,17,19H2,(H2,31,32,34)/b29-23-.
What are the key properties of 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea?
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea has a molecular weight of 466.54 g/mol, XLogP of 5.69, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea is sourced from PubChem (CID 143708884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).