5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one

C20H23ClN4O2 — CID 39860577

IUPAC5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(Cl)c3)ccc21
InChIInChI=1S/C20H23ClN4O2/c1-23-18-5-3-14(11-19(18)24(2)20(23)26)13-22-15-4-6-17(16(21)12-15)25-7-9-27-10-8-25/h3-6,11-12,22H,7-10,13H2,1-2H3
InChIKeyXCYYSPGKVXZJDV-UHFFFAOYSA-N
MW386.88 g/mol
LogP2.98
Rot. Bonds4

About 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one

5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 39860577) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID39860577
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(Cl)c3)ccc21
InChIInChI=1S/C20H23ClN4O2/c1-23-18-5-3-14(11-19(18)24(2)20(23)26)13-22-15-4-6-17(16(21)12-15)25-7-9-27-10-8-25/h3-6,11-12,22H,7-10,13H2,1-2H3
InChIKeyXCYYSPGKVXZJDV-UHFFFAOYSA-N
XLogP2.98
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
CID 6502002
3-chloro-N-[(2-chlorophenyl)methyl]-4-morpholin-4-ylaniline
CID 18778325
(3-chloro-4-morpholin-4-ylanilino)methyl-oxidoazanium
CID 155903761
N-[(3-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 81152518
5-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylbenzoic acid
CID 667343
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372
methyl 5-[(4-fluorophenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 2997066
5-[(tert-butylamino)methyl]-1,3-dimethylbenzimidazol-2-one
CID 6472192
ethyl 5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 4728026
2-chloro-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]pyridin-4-amine
CID 133359820
methyl 5-(benzylamino)-2-morpholin-4-ylbenzoate
CID 2032115
5-[(4-methylphenyl)methylamino]-2-morpholin-4-ylbenzoate
CID 7325755

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one (CID 39860577) is 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(CNc3ccc(N4CCOCC4)c(Cl)c3)ccc21.
What is the InChIKey of 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is XCYYSPGKVXZJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-23-18-5-3-14(11-19(18)24(2)20(23)26)13-22-15-4-6-17(16(21)12-15)25-7-9-27-10-8-25/h3-6,11-12,22H,7-10,13H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one?
5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 386.88 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-morpholin-4-ylanilino)methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 39860577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).