methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate

C25H24ClN5O5 — CID 66831458

IUPACmethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(C=NN(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C25H24ClN5O5/c1-31(2)28-13-16-4-6-17(7-5-16)24(33)29-21-10-9-19(36-15-23(32)35-3)12-20(21)25(34)30-22-11-8-18(26)14-27-22/h4-14H,15H2,1-3H3,(H,29,33)(H,27,30,34)
InChIKeyTWSOISNQNFESEO-UHFFFAOYSA-N
MW509.95 g/mol
LogP3.69
Rot. Bonds9

About methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate

methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate (PubChem CID 66831458) has the molecular formula C25H24ClN5O5 and a molecular weight of 509.95 g/mol. Its IUPAC name is methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate
PubChem CID66831458
Molecular FormulaC25H24ClN5O5
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Namemethyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC(=O)c2ccc(C=NN(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIInChI=1S/C25H24ClN5O5/c1-31(2)28-13-16-4-6-17(7-5-16)24(33)29-21-10-9-19(36-15-23(32)35-3)12-20(21)25(34)30-22-11-8-18(26)14-27-22/h4-14H,15H2,1-3H3,(H,29,33)(H,27,30,34)
InChIKeyTWSOISNQNFESEO-UHFFFAOYSA-N
XLogP3.69
TPSA122.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methoxyphenyl]-4-N-hydroxybenzene-1,4-dicarboxamide
CID 143758587
N-(5-chloro-2-pyridinyl)-2-[(4-cyanobenzoyl)amino]-5-methoxybenzamide
CID 22596384
N-(5-chloro-2-pyridinyl)-5-methoxy-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268457
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-(octylamino)-2-oxoethoxy]benzamide
CID 157411436
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[(E)-2-methylpent-2-enoyl]amino]phenoxy]acetic acid
CID 142083403
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]phenyl]sulfanylacetate
CID 21021794
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[N-(2-methoxyacetyl)-S-methylsulfonimidoyl]benzoyl]amino]benzamide
CID 25268456
2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727565
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-[2-oxo-2-(8-oxodecylamino)ethoxy]benzamide
CID 147045425
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 44565603
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]benzoyl]amino]benzamide
CID 18727842
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 16718249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate (CID 66831458) is methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate is COC(=O)COc1ccc(NC(=O)c2ccc(C=NN(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1.
What is the InChIKey of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate?
The InChIKey is TWSOISNQNFESEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5/c1-31(2)28-13-16-4-6-17(7-5-16)24(33)29-21-10-9-19(36-15-23(32)35-3)12-20(21)25(34)30-22-11-8-18(26)14-27-22/h4-14H,15H2,1-3H3,(H,29,33)(H,27,30,34).
What are the key properties of methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate?
methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate has a molecular weight of 509.95 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(5-chloro-2-pyridinyl)carbamoyl]-4-[[4-[(dimethylhydrazinylidene)methyl]benzoyl]amino]phenoxy]acetate is sourced from PubChem (CID 66831458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).