(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide

C13H17N3O3 — CID 106236667

IUPAC(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
SMILESNC(=O)COCCNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C13H17N3O3/c14-11-3-1-2-10(8-11)4-5-13(18)16-6-7-19-9-12(15)17/h1-5,8H,6-7,9,14H2,(H2,15,17)(H,16,18)/b5-4+
InChIKeyPUNVJNOZQZJCBB-SNAWJCMRSA-N
MW263.30 g/mol
LogP-0.10
Rot. Bonds7

About (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide

(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide (PubChem CID 106236667) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
PubChem CID106236667
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide
SMILESNC(=O)COCCNC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C13H17N3O3/c14-11-3-1-2-10(8-11)4-5-13(18)16-6-7-19-9-12(15)17/h1-5,8H,6-7,9,14H2,(H2,15,17)(H,16,18)/b5-4+
InChIKeyPUNVJNOZQZJCBB-SNAWJCMRSA-N
XLogP-0.10
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699968
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
2-[2-[3-(3-chlorophenyl)prop-2-enoylamino]ethoxy]acetic acid
CID 79457995
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
(E)-3-(3-aminophenyl)-N-[(4-methylcyclohexyl)methyl]prop-2-enamide
CID 115344108
(E)-3-(3-aminophenyl)-N-[2-(furan-2-yl)ethyl]prop-2-enamide
CID 115342852
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 106254784
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
(E)-3-(3-aminophenyl)-N-[(4-hydroxyphenyl)methyl]prop-2-enamide
CID 114332120

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide (CID 106236667) is (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide is NC(=O)COCCNC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide?
The InChIKey is PUNVJNOZQZJCBB-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-11-3-1-2-10(8-11)4-5-13(18)16-6-7-19-9-12(15)17/h1-5,8H,6-7,9,14H2,(H2,15,17)(H,16,18)/b5-4+.
What are the key properties of (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide?
(E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide has a molecular weight of 263.30 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-amino-2-oxoethoxy)ethyl]-3-(3-aminophenyl)prop-2-enamide is sourced from PubChem (CID 106236667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).