heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate

C18H35N3O3 — CID 159028224

IUPACheptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate
SMILESCCCCCCCOC(=O)CN(C)/C(N)=N/C(=O)CCCCCC
InChIInChI=1S/C18H35N3O3/c1-4-6-8-10-12-14-24-17(23)15-21(3)18(19)20-16(22)13-11-9-7-5-2/h4-15H2,1-3H3,(H2,19,20,22)
InChIKeyHZECZIATOMBWED-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.24
Rot. Bonds13

About heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate

heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate (PubChem CID 159028224) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate.

Molecular Properties

Compound Nameheptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate
PubChem CID159028224
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Nameheptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate
SMILESCCCCCCCOC(=O)CN(C)/C(N)=N/C(=O)CCCCCC
InChIInChI=1S/C18H35N3O3/c1-4-6-8-10-12-14-24-17(23)15-21(3)18(19)20-16(22)13-11-9-7-5-2/h4-15H2,1-3H3,(H2,19,20,22)
InChIKeyHZECZIATOMBWED-UHFFFAOYSA-N
XLogP3.24
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate
CID 158295873
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
octadecyl 2-[methoxycarbonyl(methyl)amino]acetate
CID 91703023
octyl 2-[ethoxycarbonyl(methyl)amino]acetate
CID 91709596
CID 160801900
CID 160801900
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
10-O-octyl 1-O-pentyl decanedioate
CID 91729267
nonyl hexanoate
CID 576021
hexadecyl hexadecanoate;hexadecyl tetradecanoate;octadecyl tetradecanoate;tetradecyl hexadecanoate;tetradecyl tetradecanoate
CID 173164722

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate?
The IUPAC name of heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate (CID 159028224) is heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate.
What is the SMILES notation for heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate?
The canonical SMILES for heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate is CCCCCCCOC(=O)CN(C)/C(N)=N/C(=O)CCCCCC.
What is the InChIKey of heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate?
The InChIKey is HZECZIATOMBWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-4-6-8-10-12-14-24-17(23)15-21(3)18(19)20-16(22)13-11-9-7-5-2/h4-15H2,1-3H3,(H2,19,20,22).
What are the key properties of heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate?
heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate has a molecular weight of 341.50 g/mol, XLogP of 3.24, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate is sourced from PubChem (CID 159028224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).