1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea

C23H26ClN3O4 — CID 4179445

IUPAC1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea
SMILESO=C(NNC(=O)c1ccc(COc2ccccc2Cl)o1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26ClN3O4/c24-18-3-1-2-4-19(18)30-13-17-5-6-20(31-17)21(28)26-27-22(29)25-23-10-14-7-15(11-23)9-16(8-14)12-23/h1-6,14-16H,7-13H2,(H,26,28)(H2,25,27,29)
InChIKeyLXZIOGMXMOEKBK-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.42
Rot. Bonds5

About 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea

1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea (PubChem CID 4179445) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea
PubChem CID4179445
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea
SMILESO=C(NNC(=O)c1ccc(COc2ccccc2Cl)o1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26ClN3O4/c24-18-3-1-2-4-19(18)30-13-17-5-6-20(31-17)21(28)26-27-22(29)25-23-10-14-7-15(11-23)9-16(8-14)12-23/h1-6,14-16H,7-13H2,(H,26,28)(H2,25,27,29)
InChIKeyLXZIOGMXMOEKBK-UHFFFAOYSA-N
XLogP4.42
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chlorophenoxy)methyl]furan-2-carbonyl chloride
CID 19619567
N-(1-adamantyl)-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19580675
5-[(2-chlorophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 6458696
N-(1-adamantylmethyl)-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19467608
5-[(2-chlorophenoxy)methyl]-N-[(3,4-dichlorophenyl)methyl]furan-2-carboxamide
CID 4139417
5-[(2-chlorophenoxy)methyl]-N-(4-ethylphenyl)furan-2-carboxamide
CID 19457050
5-[(2-chlorophenoxy)methyl]-N-(3-hydroxyphenyl)furan-2-carboxamide
CID 19458803
5-[(2-chlorophenoxy)methyl]-N-(3,3-dimethyl-2-oxobutyl)furan-2-carboxamide
CID 95753482
N-[1-(1-adamantyl)propyl]-5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carboxamide
CID 19452955
5-[(2-chlorophenoxy)methyl]-N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
CID 95749531
N-(cyclopropylmethyl)-5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxamide
CID 95756198
5-[(2-chlorophenoxy)methyl]-N-(pyridin-1-ium-3-ylmethyl)furan-2-carboxamide
CID 3660032

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea (CID 4179445) is 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea is O=C(NNC(=O)c1ccc(COc2ccccc2Cl)o1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea?
The InChIKey is LXZIOGMXMOEKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c24-18-3-1-2-4-19(18)30-13-17-5-6-20(31-17)21(28)26-27-22(29)25-23-10-14-7-15(11-23)9-16(8-14)12-23/h1-6,14-16H,7-13H2,(H,26,28)(H2,25,27,29).
What are the key properties of 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea?
1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea has a molecular weight of 443.93 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]urea is sourced from PubChem (CID 4179445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).