pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate

C24H39NO2 — CID 22766142

IUPACpentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate
SMILESC=C(C(=O)OCCCCC)c1ccc(N(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C24H39NO2/c1-7-8-9-18-27-24(26)21(6)22-10-12-23(13-11-22)25(16-14-19(2)3)17-15-20(4)5/h10-13,19-20H,6-9,14-18H2,1-5H3
InChIKeyCXFCLPSGBUBGMM-UHFFFAOYSA-N
MW373.58 g/mol
LogP6.33
Rot. Bonds13

About pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate

pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate (PubChem CID 22766142) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namepentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate
PubChem CID22766142
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Namepentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate
SMILESC=C(C(=O)OCCCCC)c1ccc(N(CCC(C)C)CCC(C)C)cc1
InChIInChI=1S/C24H39NO2/c1-7-8-9-18-27-24(26)21(6)22-10-12-23(13-11-22)25(16-14-19(2)3)17-15-20(4)5/h10-13,19-20H,6-9,14-18H2,1-5H3
InChIKeyCXFCLPSGBUBGMM-UHFFFAOYSA-N
XLogP6.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 2-(4-cyanophenyl)prop-2-enoate
CID 137370257
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
hexyl 2-(4-phenyldiazenylphenyl)prop-2-enoate
CID 175028029
1-O-decyl 4-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91698526
4-O-(3-methylbutyl) 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91737359
4-O-(3-methylbutyl) 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91737357
pentyl 5-methyl-2-methylidenehexanoate
CID 175083218
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
hexyl 4-[hexyl(propan-2-yl)amino]benzoate
CID 139788794
4-O-(5-methylhexan-2-yl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735592
propan-2-yl 4-(dipropylamino)benzoate
CID 139770172
(Z)-2-butoxycarbonyl-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 70596380

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate?
The IUPAC name of pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate (CID 22766142) is pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate is C=C(C(=O)OCCCCC)c1ccc(N(CCC(C)C)CCC(C)C)cc1.
What is the InChIKey of pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate?
The InChIKey is CXFCLPSGBUBGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO2/c1-7-8-9-18-27-24(26)21(6)22-10-12-23(13-11-22)25(16-14-19(2)3)17-15-20(4)5/h10-13,19-20H,6-9,14-18H2,1-5H3.
What are the key properties of pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate?
pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate has a molecular weight of 373.58 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[4-[bis(3-methylbutyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 22766142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).