2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide

C16H25ClN4O3 — CID 130445391

IUPAC2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide
SMILESCNC(NC)=C(NCc1ccc(Cl)cc1)C(=O)NCCOCCO
InChIInChI=1S/C16H25ClN4O3/c1-18-15(19-2)14(16(23)20-7-9-24-10-8-22)21-11-12-3-5-13(17)6-4-12/h3-6,18-19,21-22H,7-11H2,1-2H3,(H,20,23)
InChIKeyPXMMBMSVZQBOHZ-UHFFFAOYSA-N
MW356.85 g/mol
LogP0.16
Rot. Bonds11

About 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide

2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide (PubChem CID 130445391) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide
PubChem CID130445391
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Name2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide
SMILESCNC(NC)=C(NCc1ccc(Cl)cc1)C(=O)NCCOCCO
InChIInChI=1S/C16H25ClN4O3/c1-18-15(19-2)14(16(23)20-7-9-24-10-8-22)21-11-12-3-5-13(17)6-4-12/h3-6,18-19,21-22H,7-11H2,1-2H3,(H,20,23)
InChIKeyPXMMBMSVZQBOHZ-UHFFFAOYSA-N
XLogP0.16
TPSA94.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-(2-hydroxyethoxy)acetamide
CID 110678230
N'-[(4-chlorophenyl)methyl]-N-(3-ethoxypropyl)oxamide
CID 21369940
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
N'-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 44995823
(Z)-3-(4-chlorophenyl)-N-[3-(2-hydroxyethoxy)propyl]-2-methylprop-2-enamide
CID 110026658
4-(chloromethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 61251180
4-chloro-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 62498440
N'-[2-(4-chlorophenyl)ethyl]-N-(3-ethoxypropyl)oxamide
CID 125144861
2-[6-(4-chlorophenyl)hexoxy]ethanol
CID 54545244
methyl 4-[[2-(4-chlorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 34668652
1-(5-chloro-2-methoxyphenyl)-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 108875526
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 108901434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide (CID 130445391) is 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide is CNC(NC)=C(NCc1ccc(Cl)cc1)C(=O)NCCOCCO.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide?
The InChIKey is PXMMBMSVZQBOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O3/c1-18-15(19-2)14(16(23)20-7-9-24-10-8-22)21-11-12-3-5-13(17)6-4-12/h3-6,18-19,21-22H,7-11H2,1-2H3,(H,20,23).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide?
2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide has a molecular weight of 356.85 g/mol, XLogP of 0.16, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-N-[2-(2-hydroxyethoxy)ethyl]-3,3-bis(methylamino)prop-2-enamide is sourced from PubChem (CID 130445391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).