ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate

C21H28N4O3 — CID 53206048

IUPACethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)NCc2ccnc(N(CC)CC)c2)cc1
InChIInChI=1S/C21H28N4O3/c1-4-25(5-2)19-13-17(11-12-22-19)15-23-21(27)24-18-9-7-16(8-10-18)14-20(26)28-6-3/h7-13H,4-6,14-15H2,1-3H3,(H2,23,24,27)
InChIKeyYCLNQHNWHKPENM-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.36
Rot. Bonds9

About ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate

ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate (PubChem CID 53206048) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate
PubChem CID53206048
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nameethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)NCc2ccnc(N(CC)CC)c2)cc1
InChIInChI=1S/C21H28N4O3/c1-4-25(5-2)19-13-17(11-12-22-19)15-23-21(27)24-18-9-7-16(8-10-18)14-20(26)28-6-3/h7-13H,4-6,14-15H2,1-3H3,(H2,23,24,27)
InChIKeyYCLNQHNWHKPENM-UHFFFAOYSA-N
XLogP3.36
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[[2-(diethylamino)-4-pyridinyl]methyl]urea
CID 50830215
1-[[2-(diethylamino)-4-pyridinyl]methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 50830130
1-[4-(diethylamino)phenyl]-3-[(4-methylphenyl)methyl]urea
CID 108899132
ethyl 2-[4-[(3-methoxyphenyl)methylcarbamoylamino]phenoxy]acetate
CID 99783925
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
N-benzyl-3-[2-(diethylamino)-4-pyridinyl]propanamide
CID 53186104
4-(diethylamino)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]benzamide
CID 86850789
1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
CID 108898942
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]urea
CID 86994177
ethyl 2-[4-[2-(2-oxopiperidin-1-yl)ethylcarbamoylamino]phenyl]acetate
CID 72914418
ethyl N-methyl-N-[4-[(4-methylphenyl)methylcarbamoylamino]phenyl]carbamate
CID 60568186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate (CID 53206048) is ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)NCc2ccnc(N(CC)CC)c2)cc1.
What is the InChIKey of ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate?
The InChIKey is YCLNQHNWHKPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-4-25(5-2)19-13-17(11-12-22-19)15-23-21(27)24-18-9-7-16(8-10-18)14-20(26)28-6-3/h7-13H,4-6,14-15H2,1-3H3,(H2,23,24,27).
What are the key properties of ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate?
ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate has a molecular weight of 384.48 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(diethylamino)-4-pyridinyl]methylcarbamoylamino]phenyl]acetate is sourced from PubChem (CID 53206048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).