1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea

C14H15ClN4O3 — CID 144783823

IUPAC1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea
SMILESCOc1cccc(NC(=O)NN)c1COc1cnccc1Cl
InChIInChI=1S/C14H15ClN4O3/c1-21-12-4-2-3-11(18-14(20)19-16)9(12)8-22-13-7-17-6-5-10(13)15/h2-7H,8,16H2,1H3,(H2,18,19,20)
InChIKeyTYDNDFDFIVNNBI-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.32
Rot. Bonds5

About 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea

1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea (PubChem CID 144783823) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea
PubChem CID144783823
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea
SMILESCOc1cccc(NC(=O)NN)c1COc1cnccc1Cl
InChIInChI=1S/C14H15ClN4O3/c1-21-12-4-2-3-11(18-14(20)19-16)9(12)8-22-13-7-17-6-5-10(13)15/h2-7H,8,16H2,1H3,(H2,18,19,20)
InChIKeyTYDNDFDFIVNNBI-UHFFFAOYSA-N
XLogP2.32
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea?
The IUPAC name of 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea (CID 144783823) is 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea.
What is the SMILES notation for 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea?
The canonical SMILES for 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea is COc1cccc(NC(=O)NN)c1COc1cnccc1Cl.
What is the InChIKey of 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea?
The InChIKey is TYDNDFDFIVNNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-21-12-4-2-3-11(18-14(20)19-16)9(12)8-22-13-7-17-6-5-10(13)15/h2-7H,8,16H2,1H3,(H2,18,19,20).
What are the key properties of 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea?
1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea has a molecular weight of 322.75 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[(4-chloro-3-pyridinyl)oxymethyl]-3-methoxyphenyl]urea is sourced from PubChem (CID 144783823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).