ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate

C25H35N3O4 — CID 42707860

IUPACethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCCCCCNc1ccccn1)Cc1ccccc1OC
InChIInChI=1S/C25H35N3O4/c1-3-32-25(30)16-15-24(29)28(20-21-12-6-7-13-22(21)31-2)19-11-5-4-9-17-26-23-14-8-10-18-27-23/h6-8,10,12-14,18H,3-5,9,11,15-17,19-20H2,1-2H3,(H,26,27)
InChIKeyYWGRWISFBHKYMI-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.43
Rot. Bonds15

About ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate

ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate (PubChem CID 42707860) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate
PubChem CID42707860
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nameethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCCCCCNc1ccccn1)Cc1ccccc1OC
InChIInChI=1S/C25H35N3O4/c1-3-32-25(30)16-15-24(29)28(20-21-12-6-7-13-22(21)31-2)19-11-5-4-9-17-26-23-14-8-10-18-27-23/h6-8,10,12-14,18H,3-5,9,11,15-17,19-20H2,1-2H3,(H,26,27)
InChIKeyYWGRWISFBHKYMI-UHFFFAOYSA-N
XLogP4.43
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[(2-methoxyphenyl)methyl-[8-[(2-methoxyphenyl)methyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]octyl]amino]-6-oxohexyl]carbamate
CID 11094031
1-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-1-[6-(pyridin-2-ylamino)hexyl]urea
CID 42706509
ethyl N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]carbamate
CID 64593009
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60952867
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
3-chloro-N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 54875800
N-ethyl-N'-[(2-methoxyphenyl)methyl]-N'-methylpentane-1,5-diamine
CID 62435578
ethyl 6-[[2-(2-methoxyphenoxy)acetyl]-methylamino]hexanoate
CID 19384713
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950154
N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 167927105
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
CID 146685219
ethyl 5-(2-methoxyphenyl)pentanoate;5-(2-methoxyphenyl)pentanoic acid
CID 161019500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate (CID 42707860) is ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCCCCCNc1ccccn1)Cc1ccccc1OC.
What is the InChIKey of ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate?
The InChIKey is YWGRWISFBHKYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-3-32-25(30)16-15-24(29)28(20-21-12-6-7-13-22(21)31-2)19-11-5-4-9-17-26-23-14-8-10-18-27-23/h6-8,10,12-14,18H,3-5,9,11,15-17,19-20H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate?
ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate has a molecular weight of 441.57 g/mol, XLogP of 4.43, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methoxyphenyl)methyl-[6-(pyridin-2-ylamino)hexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42707860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).