pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate

C24H46ClNO4 — CID 129286273

IUPACpentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
SMILESCCCCCOC(=O)CCCCCN(CCCl)CCCCCC(=O)OCCCCC
InChIInChI=1S/C24H46ClNO4/c1-3-5-13-21-29-23(27)15-9-7-11-18-26(20-17-25)19-12-8-10-16-24(28)30-22-14-6-4-2/h3-22H2,1-2H3
InChIKeyKACPHSIAIBFAPZ-UHFFFAOYSA-N
MW448.09 g/mol
LogP6.11
Rot. Bonds22

About pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate

pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate (PubChem CID 129286273) has the molecular formula C24H46ClNO4 and a molecular weight of 448.09 g/mol. Its IUPAC name is pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate.

Molecular Properties

Compound Namepentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
PubChem CID129286273
Molecular FormulaC24H46ClNO4
Molecular Weight448.09 g/mol
Exact Mass447.31
IUPAC Namepentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate
SMILESCCCCCOC(=O)CCCCCN(CCCl)CCCCCC(=O)OCCCCC
InChIInChI=1S/C24H46ClNO4/c1-3-5-13-21-29-23(27)15-9-7-11-18-26(20-17-25)19-12-8-10-16-24(28)30-22-14-6-4-2/h3-22H2,1-2H3
InChIKeyKACPHSIAIBFAPZ-UHFFFAOYSA-N
XLogP6.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.09
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonyl 8-[2-chloroethyl-(8-nonoxy-8-oxooctyl)amino]octanoate
CID 129286309
2-[bis(2-chloroethyl)amino]ethyl hexanoate
CID 14580000
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
CID 171586145
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
4-[bis(6-heptanoyloxyhexyl)amino]butanoic acid
CID 178080893
11-[2-chloroethyl-[(Z)-octadec-9-enyl]amino]undecyl 10-[hydroxy-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 171586146
10-[2-chloroethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[dodecyl(hydroxy)amino]decanoate
CID 171586126
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
6-O-(10-chlorodecyl) 1-O-hexyl hexanedioate
CID 91713998
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118

Frequently Asked Questions

What is the IUPAC name of pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate?
The IUPAC name of pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate (CID 129286273) is pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate.
What is the SMILES notation for pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate?
The canonical SMILES for pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate is CCCCCOC(=O)CCCCCN(CCCl)CCCCCC(=O)OCCCCC.
What is the InChIKey of pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate?
The InChIKey is KACPHSIAIBFAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46ClNO4/c1-3-5-13-21-29-23(27)15-9-7-11-18-26(20-17-25)19-12-8-10-16-24(28)30-22-14-6-4-2/h3-22H2,1-2H3.
What are the key properties of pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate?
pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate has a molecular weight of 448.09 g/mol, XLogP of 6.11, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 6-[2-chloroethyl-(6-oxo-6-pentoxyhexyl)amino]hexanoate is sourced from PubChem (CID 129286273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).