4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide

C30H34FN5O3 — CID 163411496

IUPAC4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide
SMILESC/N=C(\C1=CCC2N=C(C)OC2=C1)c1cc(C(=O)NC2CCCN(Cc3c(F)cccc3OC)C2)ccc1N
InChIInChI=1S/C30H34FN5O3/c1-18-34-26-12-10-19(15-28(26)39-18)29(33-2)22-14-20(9-11-25(22)32)30(37)35-21-6-5-13-36(16-21)17-23-24(31)7-4-8-27(23)38-3/h4,7-11,14-15,21,26H,5-6,12-13,16-17,32H2,1-3H3,(H,35,37)/b33-29+
InChIKeyAAWNPPAHWUIETG-XPXRSFDGSA-N
MW531.63 g/mol
LogP4.26
Rot. Bonds7

About 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide

4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide (PubChem CID 163411496) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide
PubChem CID163411496
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide
SMILESC/N=C(\C1=CCC2N=C(C)OC2=C1)c1cc(C(=O)NC2CCCN(Cc3c(F)cccc3OC)C2)ccc1N
InChIInChI=1S/C30H34FN5O3/c1-18-34-26-12-10-19(15-28(26)39-18)29(33-2)22-14-20(9-11-25(22)32)30(37)35-21-6-5-13-36(16-21)17-23-24(31)7-4-8-27(23)38-3/h4,7-11,14-15,21,26H,5-6,12-13,16-17,32H2,1-3H3,(H,35,37)/b33-29+
InChIKeyAAWNPPAHWUIETG-XPXRSFDGSA-N
XLogP4.26
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide?
The IUPAC name of 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide (CID 163411496) is 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide.
What is the SMILES notation for 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide?
The canonical SMILES for 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide is C/N=C(\C1=CCC2N=C(C)OC2=C1)c1cc(C(=O)NC2CCCN(Cc3c(F)cccc3OC)C2)ccc1N.
What is the InChIKey of 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide?
The InChIKey is AAWNPPAHWUIETG-XPXRSFDGSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-18-34-26-12-10-19(15-28(26)39-18)29(33-2)22-14-20(9-11-25(22)32)30(37)35-21-6-5-13-36(16-21)17-23-24(31)7-4-8-27(23)38-3/h4,7-11,14-15,21,26H,5-6,12-13,16-17,32H2,1-3H3,(H,35,37)/b33-29+.
What are the key properties of 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide?
4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide has a molecular weight of 531.63 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[N-methyl-C-(2-methyl-3a,4-dihydro-1,3-benzoxazol-6-yl)carbonimidoyl]benzamide is sourced from PubChem (CID 163411496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).