methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate

C23H28FN3O4 — CID 140894210

IUPACmethyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2F)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H28FN3O4/c1-4-25-11-13-26(14-12-25)23(29)27(19-7-9-20(30-2)10-8-19)16-18-6-5-17(15-21(18)24)22(28)31-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyKLQXTOHQBZGHBC-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.38
Rot. Bonds6

About methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate

methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate (PubChem CID 140894210) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
PubChem CID140894210
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Namemethyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
SMILESCCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2F)c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H28FN3O4/c1-4-25-11-13-26(14-12-25)23(29)27(19-7-9-20(30-2)10-8-19)16-18-6-5-17(15-21(18)24)22(28)31-3/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyKLQXTOHQBZGHBC-UHFFFAOYSA-N
XLogP3.38
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-N-(4-methoxyphenyl)thiomorpholine-4-carboxamide
CID 172820030
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-3-methoxyanilino)methyl]-3-fluorobenzoate
CID 154989760
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606
N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 158288790
tert-butyl 4-[[4-[(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-[(2-fluoro-4-methoxycarbonylphenyl)methyl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 154989753
N-[(4-acetyl-2-fluorophenyl)methyl]-N-(3-chloro-4-fluorophenyl)-4-ethylpiperazine-1-carboxamide
CID 149193782
4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[(4-ethylpiperazin-1-yl)methyl]anilino]methyl]-3-fluorobenzoic acid
CID 151303799

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate (CID 140894210) is methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate is CCN1CCN(C(=O)N(Cc2ccc(C(=O)OC)cc2F)c2ccc(OC)cc2)CC1.
What is the InChIKey of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate?
The InChIKey is KLQXTOHQBZGHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-4-25-11-13-26(14-12-25)23(29)27(19-7-9-20(30-2)10-8-19)16-18-6-5-17(15-21(18)24)22(28)31-3/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate?
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate has a molecular weight of 429.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 140894210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).