1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea

C21H21ClN4O2 — CID 174496807

IUPAC1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea
SMILESNC(=O)N(Cc1ccc(N2CCOCC2)cc1)c1cccc2cnc(Cl)cc12
InChIInChI=1S/C21H21ClN4O2/c22-20-12-18-16(13-24-20)2-1-3-19(18)26(21(23)27)14-15-4-6-17(7-5-15)25-8-10-28-11-9-25/h1-7,12-13H,8-11,14H2,(H2,23,27)
InChIKeyFQQHQSNSABDAGA-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.81
Rot. Bonds4

About 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea

1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea (PubChem CID 174496807) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea
PubChem CID174496807
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea
SMILESNC(=O)N(Cc1ccc(N2CCOCC2)cc1)c1cccc2cnc(Cl)cc12
InChIInChI=1S/C21H21ClN4O2/c22-20-12-18-16(13-24-20)2-1-3-19(18)26(21(23)27)14-15-4-6-17(7-5-15)25-8-10-28-11-9-25/h1-7,12-13H,8-11,14H2,(H2,23,27)
InChIKeyFQQHQSNSABDAGA-UHFFFAOYSA-N
XLogP3.81
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroisoquinolin-5-yl)sulfonylmorpholine
CID 102039271
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-naphthalen-1-yloxybutanamide
CID 55713133
N-benzyl-N-hydroxy-4-morpholin-4-ylpyridine-2-carboxamide
CID 86681827
1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide
CID 99783936
4-(3,4-dichlorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 55826912
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
N,2-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]-8-nitroquinolin-4-amine
CID 133436364
2-(4-morpholin-4-ylphenyl)-1-phenylethanone
CID 22052973
5-(4-morpholin-4-ylphenyl)pentanamide
CID 155168497
5-[(3-morpholin-4-ylphenyl)methyl]pyridin-2-amine
CID 90862060
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 26972821
N-ethyl-2-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]oxy-N-naphthalen-1-ylacetamide
CID 78766692

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea (CID 174496807) is 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea is NC(=O)N(Cc1ccc(N2CCOCC2)cc1)c1cccc2cnc(Cl)cc12.
What is the InChIKey of 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea?
The InChIKey is FQQHQSNSABDAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-20-12-18-16(13-24-20)2-1-3-19(18)26(21(23)27)14-15-4-6-17(7-5-15)25-8-10-28-11-9-25/h1-7,12-13H,8-11,14H2,(H2,23,27).
What are the key properties of 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea?
1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea has a molecular weight of 396.88 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroisoquinolin-5-yl)-1-[(4-morpholin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 174496807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).