methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate

C13H19N3O3 — CID 83113830

IUPACmethyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCNC(N)=O
InChIInChI=1S/C13H19N3O3/c1-19-12(17)8-10-4-2-3-5-11(10)9-15-6-7-16-13(14)18/h2-5,15H,6-9H2,1H3,(H3,14,16,18)
InChIKeyJNDDEPTUVUWKKP-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.16
Rot. Bonds7

About methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate

methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate (PubChem CID 83113830) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
PubChem CID83113830
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CNCCNC(N)=O
InChIInChI=1S/C13H19N3O3/c1-19-12(17)8-10-4-2-3-5-11(10)9-15-6-7-16-13(14)18/h2-5,15H,6-9H2,1H3,(H3,14,16,18)
InChIKeyJNDDEPTUVUWKKP-UHFFFAOYSA-N
XLogP0.16
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)methylamino]ethylurea
CID 83109260
methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetate
CID 115518116
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
2-[[2-(difluoromethoxy)phenyl]methylamino]ethylurea
CID 83109474
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
methyl 2-[2-[(prop-2-enylamino)methyl]phenyl]acetate
CID 115461356
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
CID 83113961
methyl 2-[2-[[2-(5-chlorothiophen-2-yl)ethylamino]methyl]phenyl]acetate
CID 106036894
methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
CID 43139758
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate (CID 83113830) is methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate is COC(=O)Cc1ccccc1CNCCNC(N)=O.
What is the InChIKey of methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate?
The InChIKey is JNDDEPTUVUWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-12(17)8-10-4-2-3-5-11(10)9-15-6-7-16-13(14)18/h2-5,15H,6-9H2,1H3,(H3,14,16,18).
What are the key properties of methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate?
methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate has a molecular weight of 265.31 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-(carbamoylamino)ethylamino]methyl]phenyl]acetate is sourced from PubChem (CID 83113830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).