2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide

C23H31FN4O2 — CID 131636121

IUPAC2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide
SMILESCC1NNCC1c1cc(OCCN(C)C)c(C(=O)N[C@H](C)c2ccccc2)cc1F
InChIInChI=1S/C23H31FN4O2/c1-15(17-8-6-5-7-9-17)26-23(29)19-12-21(24)18(20-14-25-27-16(20)2)13-22(19)30-11-10-28(3)4/h5-9,12-13,15-16,20,25,27H,10-11,14H2,1-4H3,(H,26,29)/t15-,16?,20?/m1/s1
InChIKeyWYMNCFUSNCAQRM-LSWWBPAMSA-N
MW414.53 g/mol
LogP2.84
Rot. Bonds8

About 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide

2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 131636121) has the molecular formula C23H31FN4O2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide
PubChem CID131636121
Molecular FormulaC23H31FN4O2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide
SMILESCC1NNCC1c1cc(OCCN(C)C)c(C(=O)N[C@H](C)c2ccccc2)cc1F
InChIInChI=1S/C23H31FN4O2/c1-15(17-8-6-5-7-9-17)26-23(29)19-12-21(24)18(20-14-25-27-16(20)2)13-22(19)30-11-10-28(3)4/h5-9,12-13,15-16,20,25,27H,10-11,14H2,1-4H3,(H,26,29)/t15-,16?,20?/m1/s1
InChIKeyWYMNCFUSNCAQRM-LSWWBPAMSA-N
XLogP2.84
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide (CID 131636121) is 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide is CC1NNCC1c1cc(OCCN(C)C)c(C(=O)N[C@H](C)c2ccccc2)cc1F.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is WYMNCFUSNCAQRM-LSWWBPAMSA-N. The full InChI is InChI=1S/C23H31FN4O2/c1-15(17-8-6-5-7-9-17)26-23(29)19-12-21(24)18(20-14-25-27-16(20)2)13-22(19)30-11-10-28(3)4/h5-9,12-13,15-16,20,25,27H,10-11,14H2,1-4H3,(H,26,29)/t15-,16?,20?/m1/s1.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide?
2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 414.53 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(3-methylpyrazolidin-4-yl)-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 131636121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).