4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide

C28H33N5O3 — CID 144602636

IUPAC4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide
SMILES[H]/N=C(\c1ccc(N2C(C)COCC2CC(C)O)cc1)c1cc(C(=O)NCc2ccccn2)ccc1N
InChIInChI=1S/C28H33N5O3/c1-18-16-36-17-24(13-19(2)34)33(18)23-9-6-20(7-10-23)27(30)25-14-21(8-11-26(25)29)28(35)32-15-22-5-3-4-12-31-22/h3-12,14,18-19,24,30,34H,13,15-17,29H2,1-2H3,(H,32,35)/b30-27+
InChIKeyNVOFNBBPSJHXER-KDJFERLWSA-N
MW487.60 g/mol
LogP3.37
Rot. Bonds8

About 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide

4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 144602636) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID144602636
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide
SMILES[H]/N=C(\c1ccc(N2C(C)COCC2CC(C)O)cc1)c1cc(C(=O)NCc2ccccn2)ccc1N
InChIInChI=1S/C28H33N5O3/c1-18-16-36-17-24(13-19(2)34)33(18)23-9-6-20(7-10-23)27(30)25-14-21(8-11-26(25)29)28(35)32-15-22-5-3-4-12-31-22/h3-12,14,18-19,24,30,34H,13,15-17,29H2,1-2H3,(H,32,35)/b30-27+
InChIKeyNVOFNBBPSJHXER-KDJFERLWSA-N
XLogP3.37
TPSA124.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.37
H-Bond Donors ≤ 54
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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Related Compounds

4-amino-5-[4-(8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidoyl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 134567214
4-amino-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 62678700
4-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]-3-[4-(2-methyl-4-methylphosphanyl-6-propylpiperidin-1-yl)benzenecarboximidoyl]benzamide
CID 134567319
4-acetamido-3-amino-N-(pyridin-2-ylmethyl)benzamide
CID 18315403
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
2-amino-5-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43132619
1-N-(pyridin-2-ylmethyl)-3-N-sulfanylbenzene-1,3-dicarboxamide
CID 143484238
2-propan-2-yl-N-(pyridin-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 53199043
4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
CID 40673388
3-methyl-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 110469148
6-amino-N-(pyridin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103542782
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide (CID 144602636) is 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide is [H]/N=C(\c1ccc(N2C(C)COCC2CC(C)O)cc1)c1cc(C(=O)NCc2ccccn2)ccc1N.
What is the InChIKey of 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is NVOFNBBPSJHXER-KDJFERLWSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-18-16-36-17-24(13-19(2)34)33(18)23-9-6-20(7-10-23)27(30)25-14-21(8-11-26(25)29)28(35)32-15-22-5-3-4-12-31-22/h3-12,14,18-19,24,30,34H,13,15-17,29H2,1-2H3,(H,32,35)/b30-27+.
What are the key properties of 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide?
4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 487.60 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-[3-(2-hydroxypropyl)-5-methylmorpholin-4-yl]benzenecarboximidoyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 144602636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).