2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride

C28H44ClN5O2 — CID 142784081

IUPAC2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccc(CN2CCOCC2)c(N2CCN(C3CCC3)CC2)c1N1CCN(C2CCC2)CC1
InChIInChI=1S/C28H43N5O2.ClH/c34-22-24-8-7-23(21-29-17-19-35-20-18-29)27(32-13-9-30(10-14-32)25-3-1-4-25)28(24)33-15-11-31(12-16-33)26-5-2-6-26;/h7-8,22,25-26H,1-6,9-21H2;1H
InChIKeyVRDXLBBFMCWONL-UHFFFAOYSA-N
MW518.15 g/mol
LogP3.10
Rot. Bonds7

About 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride

2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride (PubChem CID 142784081) has the molecular formula C28H44ClN5O2 and a molecular weight of 518.15 g/mol. Its IUPAC name is 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride.

Molecular Properties

Compound Name2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride
PubChem CID142784081
Molecular FormulaC28H44ClN5O2
Molecular Weight518.15 g/mol
Exact Mass517.32
IUPAC Name2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride
SMILESCl.O=Cc1ccc(CN2CCOCC2)c(N2CCN(C3CCC3)CC2)c1N1CCN(C2CCC2)CC1
InChIInChI=1S/C28H43N5O2.ClH/c34-22-24-8-7-23(21-29-17-19-35-20-18-29)27(32-13-9-30(10-14-32)25-3-1-4-25)28(24)33-15-11-31(12-16-33)26-5-2-6-26;/h7-8,22,25-26H,1-6,9-21H2;1H
InChIKeyVRDXLBBFMCWONL-UHFFFAOYSA-N
XLogP3.10
TPSA42.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(4-cyclopropylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde
CID 142784078
4-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzaldehyde
CID 163990901
4-(4-cyclopropylpiperazine-1-carbonyl)benzaldehyde;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 158582879
3-(morpholin-4-ylmethyl)indolizine-2-carbaldehyde
CID 118572953
1-[(2-bromophenyl)methyl]-4-cyclopentylpiperazine
CID 7026530
4-[2-[4-(4-benzylpiperazin-1-yl)piperidin-1-yl]ethyl]morpholine
CID 171913248
[4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 24736494
3-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 118695162
4-bromo-3-[(4-cyclopentylpiperazin-1-yl)methyl]phenol
CID 82979839
5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
CID 100998969
methanol;3-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 143409868
[3-chloro-4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662919

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride?
The IUPAC name of 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride (CID 142784081) is 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride.
What is the SMILES notation for 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride?
The canonical SMILES for 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride is Cl.O=Cc1ccc(CN2CCOCC2)c(N2CCN(C3CCC3)CC2)c1N1CCN(C2CCC2)CC1.
What is the InChIKey of 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride?
The InChIKey is VRDXLBBFMCWONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O2.ClH/c34-22-24-8-7-23(21-29-17-19-35-20-18-29)27(32-13-9-30(10-14-32)25-3-1-4-25)28(24)33-15-11-31(12-16-33)26-5-2-6-26;/h7-8,22,25-26H,1-6,9-21H2;1H.
What are the key properties of 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride?
2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride has a molecular weight of 518.15 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-cyclobutylpiperazin-1-yl)-4-(morpholin-4-ylmethyl)benzaldehyde;hydrochloride is sourced from PubChem (CID 142784081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).