methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate

C24H30ClN5O3 — CID 135907754

IUPACmethyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
SMILESCOC(=O)C(N)COCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C24H30ClN5O3/c1-32-24(31)19(26)16-33-14-4-9-29-10-12-30(13-11-29)23-18-5-2-3-6-20(18)27-21-8-7-17(25)15-22(21)28-23/h2-3,5-8,15,19,27H,4,9-14,16,26H2,1H3
InChIKeyJFJDCYKSQLVFCK-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.00
Rot. Bonds7

About methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate

methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate (PubChem CID 135907754) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
PubChem CID135907754
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Namemethyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate
SMILESCOC(=O)C(N)COCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIInChI=1S/C24H30ClN5O3/c1-32-24(31)19(26)16-33-14-4-9-29-10-12-30(13-11-29)23-18-5-2-3-6-20(18)27-21-8-7-17(25)15-22(21)28-23/h2-3,5-8,15,19,27H,4,9-14,16,26H2,1H3
InChIKeyJFJDCYKSQLVFCK-UHFFFAOYSA-N
XLogP3.00
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-[4-[3-(4-methoxyphenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135883339
3-chloro-6-[4-[3-(4-chlorophenoxy)propyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135869911
3-chloro-6-[4-(3-phenoxypropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135960084
3-[[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]methoxy]-2-(methylamino)propanoic acid
CID 135907746
6-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-3-chloro-11H-benzo[b][1,4]benzodiazepine;hydrochloride
CID 135883329
3-chloro-6-[4-(3-phenylpropyl)piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 135470431
4-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]-1-(4-methylphenyl)butan-1-one
CID 137224430
pentadecyl 4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazine-1-carboxylate
CID 135589823
3-chloro-6-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912046
N-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)-1-methylpiperazin-1-ium-1-yl]-2-phenylacetamide
CID 135749866
3-chloro-6-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-11H-benzo[b][1,4]benzodiazepine
CID 136912033
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate?
The IUPAC name of methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate (CID 135907754) is methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate.
What is the SMILES notation for methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate?
The canonical SMILES for methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate is COC(=O)C(N)COCCCN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1.
What is the InChIKey of methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate?
The InChIKey is JFJDCYKSQLVFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-32-24(31)19(26)16-33-14-4-9-29-10-12-30(13-11-29)23-18-5-2-3-6-20(18)27-21-8-7-17(25)15-22(21)28-23/h2-3,5-8,15,19,27H,4,9-14,16,26H2,1H3.
What are the key properties of methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate?
methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate has a molecular weight of 471.99 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-[4-(3-chloro-11H-benzo[b][1,4]benzodiazepin-6-yl)piperazin-1-yl]propoxy]propanoate is sourced from PubChem (CID 135907754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).