ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate

C14H20ClN3O3 — CID 61344211

IUPACethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C14H20ClN3O3/c1-3-21-14(20)5-4-8-16-13(19)10-18(2)12-7-6-11(15)9-17-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyPGEWUQLXSZRJGO-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.63
Rot. Bonds8

About ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate

ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate (PubChem CID 61344211) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
PubChem CID61344211
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Nameethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)c1ccc(Cl)cn1
InChIInChI=1S/C14H20ClN3O3/c1-3-21-14(20)5-4-8-16-13(19)10-18(2)12-7-6-11(15)9-17-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,19)
InChIKeyPGEWUQLXSZRJGO-UHFFFAOYSA-N
XLogP1.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]propanoate
CID 47363961
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 61343893
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114648
butyl 2-[(5-chloro-2-pyridinyl)-methylamino]acetate
CID 78968885
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914456
2-[(5-chloro-2-pyridinyl)-methylamino]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103755798
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
CID 86908410
ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate
CID 86908494
2-[(5-chloro-2-pyridinyl)-methylamino]-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 64868265
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
2-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]-2-ethylbutanoic acid
CID 79813313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate (CID 61344211) is ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(C)c1ccc(Cl)cn1.
What is the InChIKey of ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate?
The InChIKey is PGEWUQLXSZRJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-3-21-14(20)5-4-8-16-13(19)10-18(2)12-7-6-11(15)9-17-12/h6-7,9H,3-5,8,10H2,1-2H3,(H,16,19).
What are the key properties of ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate?
ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate has a molecular weight of 313.79 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 61344211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).