[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate

C28H46N2O4 — CID 56985786

IUPAC[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCNCC(CCCCCCCCCC)Cc1ccccc1)OC(N)=O
InChIInChI=1S/C28H46N2O4/c1-4-5-6-7-8-9-10-12-17-25(20-24-15-13-11-14-16-24)21-30-19-18-26(34-28(29)32)22-33-27(31)23(2)3/h11,13-16,25-26,30H,2,4-10,12,17-22H2,1,3H3,(H2,29,32)
InChIKeyQDSOUOADLFYFTD-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.94
Rot. Bonds20

About [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate

[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate (PubChem CID 56985786) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate
PubChem CID56985786
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Name[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CCNCC(CCCCCCCCCC)Cc1ccccc1)OC(N)=O
InChIInChI=1S/C28H46N2O4/c1-4-5-6-7-8-9-10-12-17-25(20-24-15-13-11-14-16-24)21-30-19-18-26(34-28(29)32)22-33-27(31)23(2)3/h11,13-16,25-26,30H,2,4-10,12,17-22H2,1,3H3,(H2,29,32)
InChIKeyQDSOUOADLFYFTD-UHFFFAOYSA-N
XLogP5.94
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-N-propylheptan-1-amine
CID 63496184
2-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate
CID 87149420
[3-[2-(2-benzyldecylamino)ethylcarbamoyloxy]-2-hydroxypropyl] 2-methylpropanoate
CID 54504792
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-ethylhexyl 2-methylprop-2-enoate;methyl 2-benzylprop-2-enoate
CID 174900892
2-benzyl-N-methyldecan-1-amine
CID 63498488
2-benzyl-N-(2-methoxyethyl)hexan-1-amine
CID 62725458
2-benzyltetradecylbenzene
CID 22920205
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
1-phenylnonyl 2-methylprop-2-enoate
CID 22335755
1-phenyldecyl 2-methylprop-2-enoate
CID 140764423

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate (CID 56985786) is [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CCNCC(CCCCCCCCCC)Cc1ccccc1)OC(N)=O.
What is the InChIKey of [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate?
The InChIKey is QDSOUOADLFYFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-4-5-6-7-8-9-10-12-17-25(20-24-15-13-11-14-16-24)21-30-19-18-26(34-28(29)32)22-33-27(31)23(2)3/h11,13-16,25-26,30H,2,4-10,12,17-22H2,1,3H3,(H2,29,32).
What are the key properties of [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate?
[4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate has a molecular weight of 474.69 g/mol, XLogP of 5.94, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzyldodecylamino)-2-carbamoyloxybutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 56985786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).