ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate

C24H27FN4O2 — CID 46349627

IUPACethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCN(Cc3cccc(F)c3)CC2)c2ccccc2n1
InChIInChI=1S/C24H27FN4O2/c1-2-31-24(30)23-27-21-9-4-3-8-20(21)22(28-23)26-15-17-10-12-29(13-11-17)16-18-6-5-7-19(25)14-18/h3-9,14,17H,2,10-13,15-16H2,1H3,(H,26,27,28)
InChIKeyZATAQNKKHOXVQV-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.27
Rot. Bonds7

About ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate

ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate (PubChem CID 46349627) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate
PubChem CID46349627
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Nameethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(NCC2CCN(Cc3cccc(F)c3)CC2)c2ccccc2n1
InChIInChI=1S/C24H27FN4O2/c1-2-31-24(30)23-27-21-9-4-3-8-20(21)22(28-23)26-15-17-10-12-29(13-11-17)16-18-6-5-7-19(25)14-18/h3-9,14,17H,2,10-13,15-16H2,1H3,(H,26,27,28)
InChIKeyZATAQNKKHOXVQV-UHFFFAOYSA-N
XLogP4.27
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62593443
ethyl 4-[2-(3,4-diethoxyphenyl)ethylamino]quinazoline-2-carboxylate
CID 46349594
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
CID 155559537
ethyl 4-[2-(4-ethoxyphenyl)ethylamino]quinazoline-2-carboxylate
CID 46349616
ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340250
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-3-methyl-1H-indole-2-carboxamide
CID 46964182
1-[(3-fluorophenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495312
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
CID 46381968
ethyl 6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-chloro-5-fluoropyridine-3-carboxylate
CID 86603759

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate (CID 46349627) is ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate is CCOC(=O)c1nc(NCC2CCN(Cc3cccc(F)c3)CC2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate?
The InChIKey is ZATAQNKKHOXVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-2-31-24(30)23-27-21-9-4-3-8-20(21)22(28-23)26-15-17-10-12-29(13-11-17)16-18-6-5-7-19(25)14-18/h3-9,14,17H,2,10-13,15-16H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate?
ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methylamino]quinazoline-2-carboxylate is sourced from PubChem (CID 46349627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).