2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid

C12H18N2O4 — CID 155211996

IUPAC2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
SMILESCOc1ccc(CNCCNC(=O)O)c(OC)c1
InChIInChI=1S/C12H18N2O4/c1-17-10-4-3-9(11(7-10)18-2)8-13-5-6-14-12(15)16/h3-4,7,13-14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyKEDNOFUFBRTDEW-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.06
Rot. Bonds7

About 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid

2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid (PubChem CID 155211996) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
PubChem CID155211996
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
SMILESCOc1ccc(CNCCNC(=O)O)c(OC)c1
InChIInChI=1S/C12H18N2O4/c1-17-10-4-3-9(11(7-10)18-2)8-13-5-6-14-12(15)16/h3-4,7,13-14H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyKEDNOFUFBRTDEW-UHFFFAOYSA-N
XLogP1.06
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.06
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

tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
2-[2-[(2,4-dimethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295831
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
3-[(2,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61059017
2-amino-4-[(2,4-dimethoxyphenyl)methylamino]butanoic acid
CID 115241190
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
5-[(2,4-dimethoxyphenyl)methylamino]pentanamide
CID 106234712
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-(2-acetamidoethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 30597310
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid (CID 155211996) is 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid is COc1ccc(CNCCNC(=O)O)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid?
The InChIKey is KEDNOFUFBRTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-17-10-4-3-9(11(7-10)18-2)8-13-5-6-14-12(15)16/h3-4,7,13-14H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid?
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid has a molecular weight of 254.29 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid is sourced from PubChem (CID 155211996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).