methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate

C24H25N3O3 — CID 10024116

IUPACmethyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCCCC(=O)Nc1cccnc1NCc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H25N3O3/c1-3-5-22(28)27-21-6-4-15-25-23(21)26-16-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24(29)30-2/h4,6-15H,3,5,16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVKORKVVTLCRRMB-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.89
Rot. Bonds8

About methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate

methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 10024116) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID10024116
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Namemethyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESCCCC(=O)Nc1cccnc1NCc1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C24H25N3O3/c1-3-5-22(28)27-21-6-4-15-25-23(21)26-16-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24(29)30-2/h4,6-15H,3,5,16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyVKORKVVTLCRRMB-UHFFFAOYSA-N
XLogP4.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(3-methyl-2-pyridinyl)amino]methyl]benzoate
CID 83316546
2-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]-N-(1,2-dihydroxyethyl)benzamide
CID 10026678
methyl 4-[[(2-methyl-3-pyridinyl)amino]methyl]benzoate
CID 79041701
methyl 2-[4-[[[3-[(2-methylsulfonylacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10456579
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
2-[(4-ethylphenyl)methylamino]pyridine-3-carboxylic acid
CID 106900004
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 2-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]benzoate;hydrochloride
CID 141081595
methyl 2-[4-[[(3-bromo-2-pyridinyl)amino]methyl]phenyl]benzenecarboperoxoate
CID 58657346
N-[(4-ethylphenyl)methyl]-3-methoxypyridin-2-amine
CID 103872142
methyl 4-[[(3-bromopyridine-2-carbonyl)amino]methyl]benzoate
CID 107518096
methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956372

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 10024116) is methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is CCCC(=O)Nc1cccnc1NCc1ccc(-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is VKORKVVTLCRRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-5-22(28)27-21-6-4-15-25-23(21)26-16-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24(29)30-2/h4,6-15H,3,5,16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 403.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[[3-(butanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 10024116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).