2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

C22H29ClN4O2 — CID 174930791

IUPAC2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
SMILESC/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.CCCCNCCO
InChIInChI=1S/C16H14ClN3O.C6H15NO/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;1-2-3-4-7-5-6-8/h2-9,21H,10H2,1H3;7-8H,2-6H2,1H3/b18-15-;
InChIKeyJYKWWPMLYSZJTF-MWIGPOFTSA-N
MW416.95 g/mol
LogP2.22
Rot. Bonds6

About 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine (PubChem CID 174930791) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
PubChem CID174930791
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
SMILESC/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.CCCCNCCO
InChIInChI=1S/C16H14ClN3O.C6H15NO/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;1-2-3-4-7-5-6-8/h2-9,21H,10H2,1H3;7-8H,2-6H2,1H3/b18-15-;
InChIKeyJYKWWPMLYSZJTF-MWIGPOFTSA-N
XLogP2.22
TPSA80.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine?
The IUPAC name of 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine (CID 174930791) is 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine?
The canonical SMILES for 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine is C/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.CCCCNCCO.
What is the InChIKey of 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine?
The InChIKey is JYKWWPMLYSZJTF-MWIGPOFTSA-N. The full InChI is InChI=1S/C16H14ClN3O.C6H15NO/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;1-2-3-4-7-5-6-8/h2-9,21H,10H2,1H3;7-8H,2-6H2,1H3/b18-15-;.
What are the key properties of 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine?
2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine has a molecular weight of 416.95 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)ethanol;7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 174930791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).