4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one

C21H33N3O2 — CID 22640269

IUPAC4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one
SMILESCCN(CCCCN1CCNCCC1=O)C1Cc2ccc(OC)cc2C1
InChIInChI=1S/C21H33N3O2/c1-3-23(11-4-5-12-24-13-10-22-9-8-21(24)25)19-14-17-6-7-20(26-2)16-18(17)15-19/h6-7,16,19,22H,3-5,8-15H2,1-2H3
InChIKeyYVTKCJFHTYKLJB-UHFFFAOYSA-N
MW359.51 g/mol
LogP2.09
Rot. Bonds8

About 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one

4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one (PubChem CID 22640269) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one
PubChem CID22640269
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one
SMILESCCN(CCCCN1CCNCCC1=O)C1Cc2ccc(OC)cc2C1
InChIInChI=1S/C21H33N3O2/c1-3-23(11-4-5-12-24-13-10-22-9-8-21(24)25)19-14-17-6-7-20(26-2)16-18(17)15-19/h6-7,16,19,22H,3-5,8-15H2,1-2H3
InChIKeyYVTKCJFHTYKLJB-UHFFFAOYSA-N
XLogP2.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

1-[4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 19872438
4-[2-(dimethylamino)ethylsulfinyl]-1-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]-1,4-diazepan-2-one
CID 142097815
4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-5-one
CID 82296397
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-piperazin-1-yl-N-propylacetamide
CID 45139976
N-ethyl-5-methoxy-N-methyl-2,3-dihydro-1H-inden-2-amine
CID 23397076
4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate
CID 12843156
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511171
[4-[2-[4-(7-oxo-1,4-diazepan-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate
CID 85337090
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
CID 115511176
7-methoxy-N-[methylsulfonyl(piperidin-4-yl)methyl]-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 22560624
4-[3-(7-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 67132038
(2S)-N-ethyl-7-methoxy-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 125486652

Frequently Asked Questions

What is the IUPAC name of 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one (CID 22640269) is 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one is CCN(CCCCN1CCNCCC1=O)C1Cc2ccc(OC)cc2C1.
What is the InChIKey of 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one?
The InChIKey is YVTKCJFHTYKLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-3-23(11-4-5-12-24-13-10-22-9-8-21(24)25)19-14-17-6-7-20(26-2)16-18(17)15-19/h6-7,16,19,22H,3-5,8-15H2,1-2H3.
What are the key properties of 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one?
4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one has a molecular weight of 359.51 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one is sourced from PubChem (CID 22640269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).