1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea

C17H26ClN3O3 — CID 44582227

IUPAC1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea
SMILESCN(C)C(=O)N(CCCN1CCOCC1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H26ClN3O3/c1-19(2)17(23)21(7-3-6-20-8-10-24-11-9-20)13-14-12-15(18)4-5-16(14)22/h4-5,12,22H,3,6-11,13H2,1-2H3
InChIKeyCCMXNTRVUNPHGP-UHFFFAOYSA-N
MW355.87 g/mol
LogP2.25
Rot. Bonds6

About 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea

1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 44582227) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea
PubChem CID44582227
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea
SMILESCN(C)C(=O)N(CCCN1CCOCC1)Cc1cc(Cl)ccc1O
InChIInChI=1S/C17H26ClN3O3/c1-19(2)17(23)21(7-3-6-20-8-10-24-11-9-20)13-14-12-15(18)4-5-16(14)22/h4-5,12,22H,3,6-11,13H2,1-2H3
InChIKeyCCMXNTRVUNPHGP-UHFFFAOYSA-N
XLogP2.25
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(5-chloro-2-hydroxybenzyl)-2-piperidinecarboxylate
CID 2845758
4-Chloro-2-(1-morpholin-4-yl-3-phenylprop-2-ynyl)phenol
CID 2865666
1-[(5-Chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(2-morpholin-4-ylethyl)urea
CID 44582226
Ethyl 4-[(5-chloro-2-hydroxyphenyl)methyl-(dimethylcarbamoyl)amino]piperidine-1-carboxylate
CID 44582228
4-Chloro-2-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}phenol
CID 45245944
Cambridge id 5426615
CID 3574236
4-Chloro-2-(morpholin-4-ylmethyl)phenol
CID 225455
4-chloro-2-[(1R)-1-morpholin-4-yl-3-phenylprop-2-ynyl]phenol
CID 739056
4-Chloro-2,6-bis(morpholin-4-ylmethyl)phenol
CID 250931
4-Chloro-2-(1-morpholin-4-ylhept-2-ynyl)phenol
CID 11449670
4-Chloro-2-(n-morpholinomethyl)-1-phenol
CID 139056898
4-Chloro-2-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}phenol
CID 42475757

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea (CID 44582227) is 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea is CN(C)C(=O)N(CCCN1CCOCC1)Cc1cc(Cl)ccc1O.
What is the InChIKey of 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is CCMXNTRVUNPHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-19(2)17(23)21(7-3-6-20-8-10-24-11-9-20)13-14-12-15(18)4-5-16(14)22/h4-5,12,22H,3,6-11,13H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea?
1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 355.87 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-hydroxyphenyl)methyl]-3,3-dimethyl-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 44582227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).